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PUBCHEM-ZINC05913398

 MMsINC code: MMs03442041
Type: Neutral
Formula: C20H22Cl2N2O2
SMILES:   Clc1cc(C)c(OCCCC(=O)N\N=C(/CC)\c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C20H22Cl2N2O2/c1-3-18(15-6-8-16(21)9-7-15)23-24-20(25)5-4-12-26-19-11-10-17(22)13-14(19)2/h6-11,13H,3-5,12H2,1-2H3,(H,24,25)/b23-18-

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Potential Energy
Epot(MMFF94)=102.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.314 g/mol  logS: -5.83564  SlogP: 5.39132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211396  Sterimol/B1: 2.15902  Sterimol/B2: 2.30874  Sterimol/B3: 3.83208
  Sterimol/B4: 9.35378  Sterimol/L: 19.4245 
 
 Surface and Volume Properties
  Accessible surface: 700.139  Positive charged surface: 365.544  Negative charged surface: 334.595  Volume: 368.875
  Hydrophobic surface: 623.772  Hydrophilic surface: 76.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.