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CHEMBRIDGE-ZINC04614075

 MMsINC code: MMs00773222
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1ccc(cc1)\C=C\C(=O)NC(CNC(=O)\C=C\c1ccc(Cl)cc1)C
InChI:   InChI=1/C21H20Cl2N2O2/c1-15(25-21(27)13-7-17-4-10-19(23)11-5-17)14-24-20(26)12-6-16-2-8-18(22)9-3-16/h2-13,15H,14H2,1H3,(H,24,26)(H,25,27)/b12-6+,13-7+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -6.27891  SlogP: 4.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439851  Sterimol/B1: 2.36015  Sterimol/B2: 3.4662  Sterimol/B3: 3.77741
  Sterimol/B4: 11.5014  Sterimol/L: 18.8376 
 
 Surface and Volume Properties
  Accessible surface: 721.31  Positive charged surface: 329.447  Negative charged surface: 391.864  Volume: 376.125
  Hydrophobic surface: 614.52  Hydrophilic surface: 106.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.