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ASINEX-ZINC02825000

 MMsINC code: MMs00278671
Type: Neutral
Formula: C20H18ClN3
SMILES:   Clc1ccc(cc1)-c1c2c(CCCCCC2)c(C#N)c(N)c1C#N
InChI:   InChI=1/C20H18ClN3/c21-14-9-7-13(8-10-14)19-16-6-4-2-1-3-5-15(16)17(11-22)20(24)18(19)12-23/h7-10H,1-6,24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.838 g/mol  logS: -7.87497  SlogP: 4.99151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132365  Sterimol/B1: 2.28666  Sterimol/B2: 4.61942  Sterimol/B3: 5.11872
  Sterimol/B4: 5.70183  Sterimol/L: 13.9393 
 
 Surface and Volume Properties
  Accessible surface: 543.638  Positive charged surface: 285.859  Negative charged surface: 256.936  Volume: 317.625
  Hydrophobic surface: 381.758  Hydrophilic surface: 161.88
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.