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PUBCHEM-ZINC03687542

 MMsINC code: MMs03042094
Type: Neutral
Formula: C20H22Cl2N2O2
SMILES:   Clc1c2c([nH]c(-c3c(OC)cccc3OC)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O2/c1-25-16-7-5-8-17(26-2)19(16)20-13(6-3-4-9-23)18-14(22)10-12(21)11-15(18)24-20/h5,7-8,10-11,24H,3-4,6,9,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8303 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: 0.379677  Sterimol/B1: 2.18685  Sterimol/B2: 5.23258  Sterimol/B3: 6.60634
  Sterimol/B4: 7.99212  Sterimol/L: 14.8448 
 
 Surface and Volume Properties
  Accessible surface: 642.183  Positive charged surface: 412.237  Negative charged surface: 226.022  Volume: 364.625
  Hydrophobic surface: 548.444  Hydrophilic surface: 93.739
 
 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


MMs03042095
PUBCHEM-ZINC03687542