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PUBCHEM-ZINC04675713

 MMsINC code: MMs03152619
Type: Neutral
Formula: C20H19ClN2O
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)CNCc1cccnc1
InChI:   InChI=1/C20H19ClN2O/c21-19-7-3-17(4-8-19)15-24-20-9-5-16(6-10-20)12-23-14-18-2-1-11-22-13-18/h1-11,13,23H,12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3053 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: 0.0466  Sterimol/B1: 2.59716  Sterimol/B2: 2.81011  Sterimol/B3: 4.6148
  Sterimol/B4: 6.23751  Sterimol/L: 20.5535 
 
 Surface and Volume Properties
  Accessible surface: 639.851  Positive charged surface: 381.015  Negative charged surface: 258.836  Volume: 331.375
  Hydrophobic surface: 590.138  Hydrophilic surface: 49.713
 
 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


MMs03152620
PUBCHEM-ZINC04675713