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CHEMBRIDGE-ZINC00958152

 MMsINC code: MMs00648844
Type: Neutral
Formula: C25H25ClN2O4
SMILES:   Clc1cc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)ccc1OC
InChI:   InChI=1/C25H25ClN2O4/c1-16(2)20-6-4-5-7-22(20)28-24(29)15-32-19-11-8-17(9-12-19)25(30)27-18-10-13-23(31-3)21(26)14-18/h4-14,16H,15H2,1-3H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.938 g/mol  logS: -7.37726  SlogP: 5.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183567  Sterimol/B1: 2.48921  Sterimol/B2: 2.48969  Sterimol/B3: 4.93393
  Sterimol/B4: 8.17841  Sterimol/L: 24.4809 
 
 Surface and Volume Properties
  Accessible surface: 772.349  Positive charged surface: 454.105  Negative charged surface: 318.243  Volume: 425.25
  Hydrophobic surface: 646.347  Hydrophilic surface: 126.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.