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CHEMBRIDGE-ZINC02876002

 MMsINC code: MMs00731852
Type: Neutral
Formula: C17H16N2O3
SMILES:   O=C1NC(=O)c2c3c1ccc(NC(=O)CC(C)C)c3ccc2
InChI:   InChI=1/C17H16N2O3/c1-9(2)8-14(20)18-13-7-6-12-15-10(13)4-3-5-11(15)16(21)19-17(12)22/h3-7,9H,8H2,1-2H3,(H,18,20)(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -5.36026  SlogP: 2.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167369  Sterimol/B1: 2.53088  Sterimol/B2: 3.32959  Sterimol/B3: 3.68787
  Sterimol/B4: 6.73759  Sterimol/L: 16.1238 
 
 Surface and Volume Properties
  Accessible surface: 515.402  Positive charged surface: 302.465  Negative charged surface: 201.309  Volume: 276.625
  Hydrophobic surface: 325.304  Hydrophilic surface: 190.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.