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PUBCHEM-ZINC00293995

 MMsINC code: MMs02651219
Type: Neutral
Formula: C20H25ClN2
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C20H25ClN2/c1-16(2)18-9-7-17(8-10-18)15-22-11-13-23(14-12-22)20-6-4-3-5-19(20)21/h3-10,16H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.887 g/mol  logS: -5.36557  SlogP: 5.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759738  Sterimol/B1: 4.09203  Sterimol/B2: 4.13977  Sterimol/B3: 4.34364
  Sterimol/B4: 5.01161  Sterimol/L: 17.7178 
 
 Surface and Volume Properties
  Accessible surface: 602.373  Positive charged surface: 389.598  Negative charged surface: 212.775  Volume: 340.5
  Hydrophobic surface: 545.467  Hydrophilic surface: 56.906
 
 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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Ions/Tautomers related molecules


MMs02651220
PUBCHEM-ZINC00293995