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PUBCHEM-ZINC00292072

 MMsINC code: MMs02650912
Type: Neutral
Formula: C19H23ClN2
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C19H23ClN2/c1-2-16-7-9-17(10-8-16)15-21-11-13-22(14-12-21)19-6-4-3-5-18(19)20/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.85035  SlogP: 4.49097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776416  Sterimol/B1: 3.1255  Sterimol/B2: 3.81897  Sterimol/B3: 4.31142
  Sterimol/B4: 5.12523  Sterimol/L: 17.9459 
 
 Surface and Volume Properties
  Accessible surface: 582.13  Positive charged surface: 372.805  Negative charged surface: 209.326  Volume: 322.75
  Hydrophobic surface: 543.039  Hydrophilic surface: 39.091
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02650913
PUBCHEM-ZINC00292072