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PUBCHEM-ZINC03687531

 MMsINC code: MMs03042084
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3ccc(OCC)cc3)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-15-8-6-13(7-9-15)20-16(5-3-4-10-23)19-17(22)11-14(21)12-18(19)24-20/h6-9,11-12,24H,2-5,10,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2134 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: 0.0770069  Sterimol/B1: 3.19578  Sterimol/B2: 4.16916  Sterimol/B3: 4.64033
  Sterimol/B4: 8.33821  Sterimol/L: 17.8702 
 
 Surface and Volume Properties
  Accessible surface: 648.888  Positive charged surface: 380.844  Negative charged surface: 262.862  Volume: 356.125
  Hydrophobic surface: 527.407  Hydrophilic surface: 121.481
 
 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


MMs03042085
PUBCHEM-ZINC03687531