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NCID-ZINC01713941

 MMsINC code: MMs02340309
Type: Tautomer
Formula: C19H17ClN2
SMILES:   Clc1ccc(cc1)CN(Cc1ccccc1)c1ncccc1
InChI:   InChI=1/C19H17ClN2/c20-18-11-9-17(10-12-18)15-22(19-8-4-5-13-21-19)14-16-6-2-1-3-7-16/h1-13H,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.812 g/mol  logS: -4.6355  SlogP: 5.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101045  Sterimol/B1: 2.91474  Sterimol/B2: 3.29616  Sterimol/B3: 3.88587
  Sterimol/B4: 8.24406  Sterimol/L: 15.5495 
 
 Surface and Volume Properties
  Accessible surface: 544.636  Positive charged surface: 287.042  Negative charged surface: 257.594  Volume: 307.875
  Hydrophobic surface: 524.556  Hydrophilic surface: 20.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02340308
NCID-ZINC01713941