Mrv1909 01012015062D          

 32 36  0  0  0  0            999 V2000
   -1.4228   -0.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    2.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    2.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.8988    0.0000 F   0  0  0  0  0  0  0  0  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
 13 16  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  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
 18 23  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  1  0  0  0  0
 22 24  2  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 26 27  2  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
  2  3  2  0  0  0  0
 28 29  2  0  0  0  0
  3  5  1  0  0  0  0
 29 30  1  0  0  0  0
  4  1  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 10 15  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12523

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1CCN(CC1)C1=NC2=C(C=CC=C2)N1CC1=CC=C(F)C=C1)C1=NC=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

> <INCHI_KEY>
PVLJETXTTWAYEW-UHFFFAOYSA-N

> <FORMULA>
C24H25FN6O

> <MOLECULAR_WEIGHT>
432.503

> <EXACT_MASS>
432.207387612

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3030084712662076

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06636600101899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.7334082879999997

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07924818535695

> <JCHEM_PKA_STRONGEST_BASIC>
5.633660328301399

> <JCHEM_POLAR_SURFACE_AREA>
65.76

> <JCHEM_REFRACTIVITY>
122.2769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12523

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mizolastine

> <SYNONYMS>
Mizolastina; Mizolastine; Mizolastinum

> <INTERNATIONAL_BRANDS>
Mizollen

$$$$