Mrv1652310201623122D          

 25 28  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    6.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    7.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    6.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    5.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12027

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=CNC2=CC=CC=C12)NC1=CC=C(NC2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)

> <INCHI_KEY>
CEGSUKYESLWKJP-UHFFFAOYSA-N

> <FORMULA>
C21H20N4

> <MOLECULAR_WEIGHT>
328.419

> <EXACT_MASS>
328.16879666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8248085174707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-[2-(1H-indol-3-yl)ethyl]-N4-(pyridin-4-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
3.780173606999999

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.163160173306842

> <JCHEM_PKA_STRONGEST_BASIC>
8.000768723254232

> <JCHEM_POLAR_SURFACE_AREA>
52.74

> <JCHEM_REFRACTIVITY>
103.0352

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-[2-(1H-indol-3-yl)ethyl]-N4-(pyridin-4-yl)benzene-1,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12027

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Serdemetan

> <SYNONYMS>
Serdemetan

$$$$