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ASINEX-ZINC06658015

 MMsINC code: MMs00441794
Type: Neutral
Formula: C9H12ClN
SMILES:   Clc1ccc(cc1)CCCN
InChI:   InChI=1/C9H12ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.655 g/mol  logS: -2.04733  SlogP: 2.23127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834497  Sterimol/B1: 2.50245  Sterimol/B2: 2.73074  Sterimol/B3: 3.34844
  Sterimol/B4: 4.82695  Sterimol/L: 13.3106 
 
 Surface and Volume Properties
  Accessible surface: 382.411  Positive charged surface: 225.934  Negative charged surface: 156.477  Volume: 171.625
  Hydrophobic surface: 315.08  Hydrophilic surface: 67.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00441795
ASINEX-ZINC06658015