Mrv1652310211603472D          

 29 32  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -3.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432   -4.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403   -3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092   -4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641   -5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612   -3.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4682   -3.8653    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 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
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12985

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(CNCC2CCN(CC2)C2=NC=C(C=N2)C(=O)NO)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)

> <INCHI_KEY>
PAWIYAYFNXQGAP-UHFFFAOYSA-N

> <FORMULA>
C21H26N6O2

> <MOLECULAR_WEIGHT>
394.479

> <EXACT_MASS>
394.211724101

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83243915943842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[4-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
0.8955711365938226

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.298916347636748

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.165314527922288

> <JCHEM_PKA_STRONGEST_BASIC>
10.05770346466757

> <JCHEM_POLAR_SURFACE_AREA>
95.31

> <JCHEM_REFRACTIVITY>
113.51009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-[4-({[(1-methylindol-3-yl)methyl]amino}methyl)piperidin-1-yl]pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12985

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Quisinostat

> <SYNONYMS>
Quisinostat

$$$$