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PUBCHEM-ZINC04157774

 MMsINC code: MMs03094780
Type: Neutral
Formula: C27H21Cl2N3O
SMILES:   Clc1cc(ccc1Cl)-c1nc2n(C=CC=C2OCc2ccccc2)c1NCc1ccccc1
InChI:   InChI=1/C27H21Cl2N3O/c28-22-14-13-21(16-23(22)29)25-27(30-17-19-8-3-1-4-9-19)32-15-7-12-24(26(32)31-25)33-18-20-10-5-2-6-11-20/h1-16,30H,17-18H2

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Potential Energy
Epot(MMFF94)=198.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.391 g/mol  logS: -8.20941  SlogP: 8.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524966  Sterimol/B1: 3.59543  Sterimol/B2: 3.98966  Sterimol/B3: 4.03607
  Sterimol/B4: 10.4872  Sterimol/L: 20.3524 
 
 Surface and Volume Properties
  Accessible surface: 780.847  Positive charged surface: 361.201  Negative charged surface: 419.645  Volume: 438.5
  Hydrophobic surface: 756.519  Hydrophilic surface: 24.328
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.