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IBS-ZINC02355193

 MMsINC code: MMs01841640
Type: Neutral
Formula: C22H21ClN4
SMILES:   Clc1cc(NC=2n3ncc(c3N=C(C=2)C(C)(C)C)-c2ccccc2)ccc1
InChI:   InChI=1/C22H21ClN4/c1-22(2,3)19-13-20(25-17-11-7-10-16(23)12-17)27-21(26-19)18(14-24-27)15-8-5-4-6-9-15/h4-14,25H,1-3H3

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Potential Energy
Epot(MMFF94)=129.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.891 g/mol  logS: -6.62214  SlogP: 6.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133174  Sterimol/B1: 3.55029  Sterimol/B2: 3.8797  Sterimol/B3: 4.67067
  Sterimol/B4: 8.30202  Sterimol/L: 16.0571 
 
 Surface and Volume Properties
  Accessible surface: 643.897  Positive charged surface: 363.77  Negative charged surface: 280.127  Volume: 368.625
  Hydrophobic surface: 562.948  Hydrophilic surface: 80.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.