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CHEMBRIDGE-ZINC02085635

 MMsINC code: MMs00701978
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(ccc1)\C=C\C(=O)NC(CNC(=O)\C=C\c1cc(Cl)ccc1)C
InChI:   InChI=1/C21H20Cl2N2O2/c1-15(25-21(27)11-9-17-5-3-7-19(23)13-17)14-24-20(26)10-8-16-4-2-6-18(22)12-16/h2-13,15H,14H2,1H3,(H,24,26)(H,25,27)/b10-8+,11-9+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9182 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: 0.0480054  Sterimol/B1: 2.3603  Sterimol/B2: 3.92238  Sterimol/B3: 4.90222
  Sterimol/B4: 10.9307  Sterimol/L: 18.6437 
 
 Surface and Volume Properties
  Accessible surface: 722.071  Positive charged surface: 327.469  Negative charged surface: 394.602  Volume: 377
  Hydrophobic surface: 615.5  Hydrophilic surface: 106.571
 
 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.