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ENAMINE-ZINC06083061

 MMsINC code: MMs01653340
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1n(nc(C)c1\C=C(\C(=O)Nc1ccc(OC)cc1)/C#N)-c1ccccc1
InChI:   InChI=1/C21H17ClN4O2/c1-14-19(20(22)26(25-14)17-6-4-3-5-7-17)12-15(13-23)21(27)24-16-8-10-18(28-2)11-9-16/h3-12H,1-2H3,(H,24,27)/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.81088  SlogP: 4.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485131  Sterimol/B1: 2.01688  Sterimol/B2: 3.31938  Sterimol/B3: 4.27688
  Sterimol/B4: 8.38189  Sterimol/L: 20.7785 
 
 Surface and Volume Properties
  Accessible surface: 663.002  Positive charged surface: 364.819  Negative charged surface: 298.183  Volume: 360
  Hydrophobic surface: 553.28  Hydrophilic surface: 109.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.