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CHEMBRIDGE-ZINC01210752

 MMsINC code: MMs00688426
Type: Neutral
Formula: C23H19N3O5
SMILES:   o1cccc1C(=O)Nc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.36768  SlogP: 3.43887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262654  Sterimol/B1: 3.61743  Sterimol/B2: 4.78728  Sterimol/B3: 5.42104
  Sterimol/B4: 8.47678  Sterimol/L: 14.7229 
 
 Surface and Volume Properties
  Accessible surface: 660.181  Positive charged surface: 357.689  Negative charged surface: 299.696  Volume: 379.625
  Hydrophobic surface: 466.89  Hydrophilic surface: 193.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00688427
CHEMBRIDGE-ZINC01210752