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ASINEX-ZINC00184002

 MMsINC code: MMs00087241
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC=1c2c(NC(=O)C=1CC(=O)NC(C)C)cccc2
InChI:   InChI=1/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.60777  SlogP: 1.8225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623311  Sterimol/B1: 2.31769  Sterimol/B2: 2.90308  Sterimol/B3: 4.50826
  Sterimol/B4: 5.32573  Sterimol/L: 15.2102 
 
 Surface and Volume Properties
  Accessible surface: 488.921  Positive charged surface: 314.262  Negative charged surface: 174.659  Volume: 248.25
  Hydrophobic surface: 319.581  Hydrophilic surface: 169.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.