BI1
  Mrv0541 02231217102D          

 31 35  0  0  0  0            999 V2000
   -3.1582   -2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    2.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03777

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

> <INCHI_KEY>
InChIKey=QMGUOJYZJKLOLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57449483050727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
412.189926032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H24N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
2.5783369381812657

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
412.4837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044644966094946

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.989128112066046

> <JCHEM_PKA_STRONGEST_BASIC>
9.385702268616683

> <JCHEM_POLAR_SURFACE_AREA>
70.13

> <JCHEM_REFRACTIVITY>
122.2098

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[3-(dimethylamino)propyl]indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rbt205 Inhibitor

$$$$