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CHEMBRIDGE-ZINC04482814

 MMsINC code: MMs00770171
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)N1CCC(CC1)C
InChI:   InChI=1/C23H25ClN2O3/c1-16-11-13-26(14-12-16)23(28)21(15-17-3-9-20(29-2)10-4-17)25-22(27)18-5-7-19(24)8-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,27)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.9909  SlogP: 4.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992052  Sterimol/B1: 2.33274  Sterimol/B2: 2.87889  Sterimol/B3: 5.0711
  Sterimol/B4: 9.79582  Sterimol/L: 19.9045 
 
 Surface and Volume Properties
  Accessible surface: 677.378  Positive charged surface: 423.542  Negative charged surface: 253.836  Volume: 391.5
  Hydrophobic surface: 607.988  Hydrophilic surface: 69.39
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.