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PUBCHEM-ZINC03687560

 MMsINC code: MMs03042114
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3ccccc3OCC)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-18-9-4-3-7-14(18)20-15(8-5-6-10-23)19-16(22)11-13(21)12-17(19)24-20/h3-4,7,9,11-12,24H,2,5-6,8,10,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.315 g/mol  logS: -6.04606  SlogP: 5.82177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412321  Sterimol/B1: 2.17667  Sterimol/B2: 2.408  Sterimol/B3: 8.72899
  Sterimol/B4: 9.98134  Sterimol/L: 14.5804 
 
 Surface and Volume Properties
  Accessible surface: 637.78  Positive charged surface: 371.235  Negative charged surface: 262.275  Volume: 354.375
  Hydrophobic surface: 523.678  Hydrophilic surface: 114.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042115
PUBCHEM-ZINC03687560