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CHEMDIV-ZINC00119163

 MMsINC code: MMs00833772
Type: Neutral
Formula: C20H19ClN2O
SMILES:   Clc1ccc(cc1)COc1ccccc1CNCc1cccnc1
InChI:   InChI=1/C20H19ClN2O/c21-19-9-7-16(8-10-19)15-24-20-6-2-1-5-18(20)14-23-13-17-4-3-11-22-12-17/h1-12,23H,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.838 g/mol  logS: -4.18771  SlogP: 5.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135724  Sterimol/B1: 2.50927  Sterimol/B2: 2.98048  Sterimol/B3: 3.99983
  Sterimol/B4: 12.1579  Sterimol/L: 13.9509 
 
 Surface and Volume Properties
  Accessible surface: 623.274  Positive charged surface: 362.787  Negative charged surface: 260.487  Volume: 333.5
  Hydrophobic surface: 580.889  Hydrophilic surface: 42.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00833773
CHEMDIV-ZINC00119163