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PUBCHEM-ZINC02000472

 MMsINC code: MMs02842778
Type: Neutral
Formula: C15H17ClN2O
SMILES:   Clc1cc2c([nH]cc2C(=O)CC2CCNCC2)cc1
InChI:   InChI=1/C15H17ClN2O/c16-11-1-2-14-12(8-11)13(9-18-14)15(19)7-10-3-5-17-6-4-10/h1-2,8-10,17-18H,3-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.767 g/mol  logS: -2.99155  SlogP: 3.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398899  Sterimol/B1: 3.00164  Sterimol/B2: 3.22038  Sterimol/B3: 4.64943
  Sterimol/B4: 5.08449  Sterimol/L: 15.0801 
 
 Surface and Volume Properties
  Accessible surface: 500.412  Positive charged surface: 303.846  Negative charged surface: 190.479  Volume: 262.625
  Hydrophobic surface: 405.47  Hydrophilic surface: 94.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02842779
PUBCHEM-ZINC02000472