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CHEMBRIDGE-ZINC02757255

 MMsINC code: MMs00715598
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(ccc1)\C=C\C(=O)NCCCNC(=O)\C=C\c1cc(Cl)ccc1
InChI:   InChI=1/C21H20Cl2N2O2/c22-18-6-1-4-16(14-18)8-10-20(26)24-12-3-13-25-21(27)11-9-17-5-2-7-19(23)15-17/h1-2,4-11,14-15H,3,12-13H2,(H,24,26)(H,25,27)/b10-8+,11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -6.15347  SlogP: 4.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00237646  Sterimol/B1: 2.37513  Sterimol/B2: 2.37604  Sterimol/B3: 4.31002
  Sterimol/B4: 5.73526  Sterimol/L: 24.3051 
 
 Surface and Volume Properties
  Accessible surface: 723.624  Positive charged surface: 340.83  Negative charged surface: 382.794  Volume: 379.125
  Hydrophobic surface: 621.479  Hydrophilic surface: 102.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.