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ASINEX-ZINC00314903

 MMsINC code: MMs00116881
Type: Neutral
Formula: C14H14N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)NC1CC1)cccc2
InChI:   InChI=1/C14H14N2O3/c1-16-10-5-3-2-4-9(10)12(17)11(14(16)19)13(18)15-8-6-7-8/h2-5,8,17H,6-7H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -2.51782  SlogP: 1.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467109  Sterimol/B1: 2.25317  Sterimol/B2: 3.23715  Sterimol/B3: 3.86502
  Sterimol/B4: 7.31776  Sterimol/L: 14.4503 
 
 Surface and Volume Properties
  Accessible surface: 473.785  Positive charged surface: 296.293  Negative charged surface: 177.491  Volume: 243
  Hydrophobic surface: 325.649  Hydrophilic surface: 148.136
 
 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.