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CHEMBRIDGE-ZINC02751546

 MMsINC code: MMs00715291
Type: Neutral
Formula: C22H22Cl2N2O2
SMILES:   Clc1cc(ccc1)\C=C\C(=O)NCCCCNC(=O)\C=C\c1cc(Cl)ccc1
InChI:   InChI=1/C22H22Cl2N2O2/c23-19-7-3-5-17(15-19)9-11-21(27)25-13-1-2-14-26-22(28)12-10-18-6-4-8-20(24)16-18/h3-12,15-16H,1-2,13-14H2,(H,25,27)(H,26,28)/b11-9+,12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.336 g/mol  logS: -6.35524  SlogP: 4.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00261801  Sterimol/B1: 2.37427  Sterimol/B2: 2.3768  Sterimol/B3: 4.72148
  Sterimol/B4: 5.94578  Sterimol/L: 25.8647 
 
 Surface and Volume Properties
  Accessible surface: 755.446  Positive charged surface: 367.227  Negative charged surface: 388.219  Volume: 392.75
  Hydrophobic surface: 653.582  Hydrophilic surface: 101.864
 
 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.