Mrv1572004221604392D          

 30 34  0  0  0  0            999 V2000
    0.5121    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    4.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    2.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 24  9  2  0  0  0  0
 24 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13806

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N(C2=CC=CC=C2C1(CC1=CC=NC=C1)CC1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2

> <INCHI_KEY>
YEJCDKJIEMIWRQ-UHFFFAOYSA-N

> <FORMULA>
C26H21N3O

> <MOLECULAR_WEIGHT>
391.474

> <EXACT_MASS>
391.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75592565013212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-3,3-bis[(pyridin-4-yl)methyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.414475706000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.351237843379331

> <JCHEM_POLAR_SURFACE_AREA>
46.09

> <JCHEM_REFRACTIVITY>
116.63209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linopirdine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Linopirdine

> <SYNONYMS>
Linopirdine

$$$$