Mrv1652310201623452D          

 28 31  0  0  0  0            999 V2000
    0.6538   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -4.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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   -1.5229    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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 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  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12264

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=CC=CN=C1N1CCN(CC1)C(=O)C1=CC2=CC(OC)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

> <INCHI_KEY>
UCPOMLWZWRTIAA-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O2

> <MOLECULAR_WEIGHT>
379.464

> <EXACT_MASS>
379.200825065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.797816031888274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-2-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-amine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.0769410656666674

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.503905547716638

> <JCHEM_PKA_STRONGEST_BASIC>
6.884168909560549

> <JCHEM_POLAR_SURFACE_AREA>
73.49000000000001

> <JCHEM_REFRACTIVITY>
112.00460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atevirdine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12264

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atevirdine

> <SYNONYMS>
Atevirdine

> <SALTS>
Atevirdine Mesylate

$$$$