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PUBCHEM-ZINC03739930

 MMsINC code: MMs03066105
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3ccccc3OCC)c2CCCCN)c(Cl)cc1
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-17-9-4-3-7-13(17)19-14(8-5-6-12-23)18-15(21)10-11-16(22)20(18)24-19/h3-4,7,9-11,24H,2,5-6,8,12,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2567 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: 0.423723  Sterimol/B1: 2.17421  Sterimol/B2: 2.47698  Sterimol/B3: 8.75201
  Sterimol/B4: 9.83384  Sterimol/L: 13.1793 
 
 Surface and Volume Properties
  Accessible surface: 635.979  Positive charged surface: 371.008  Negative charged surface: 260.701  Volume: 356.625
  Hydrophobic surface: 527.646  Hydrophilic surface: 108.333
 
 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


MMs03066106
PUBCHEM-ZINC03739930