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PUBCHEM-ZINC03687523

 MMsINC code: MMs03042080
Type: Neutral
Formula: C20H22Cl2N2O2
SMILES:   Clc1c2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O2/c1-25-17-7-6-12(9-18(17)26-2)20-14(5-3-4-8-23)19-15(22)10-13(21)11-16(19)24-20/h6-7,9-11,24H,3-5,8,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.314 g/mol  logS: -5.76923  SlogP: 5.44027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184934  Sterimol/B1: 2.43573  Sterimol/B2: 5.81917  Sterimol/B3: 6.30145
  Sterimol/B4: 7.48147  Sterimol/L: 16.5038 
 
 Surface and Volume Properties
  Accessible surface: 655.143  Positive charged surface: 424.234  Negative charged surface: 226.566  Volume: 364.75
  Hydrophobic surface: 547.174  Hydrophilic surface: 107.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042081
PUBCHEM-ZINC03687523