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ASINEX-ZINC02285775

MMsINC code: MMs00267599

Type: Neutral
Formula: C14H14N2O3
SMILES:   OC=1c2c(NC(=O)C=1CC(=O)NCC=C)cccc2
InChI:   InChI=1/C14H14N2O3/c1-2-7-15-12(17)8-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h2-6H,1,7-8H2,(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)=31.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -2.44958  SlogP: 1.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528891  Sterimol/B1: 2.29345  Sterimol/B2: 3.12672  Sterimol/B3: 4.05729
  Sterimol/B4: 5.45789  Sterimol/L: 16.5096 
 
 Surface and Volume Properties
  Accessible surface: 485.74  Positive charged surface: 294.916  Negative charged surface: 190.824  Volume: 242
  Hydrophobic surface: 289.839  Hydrophilic surface: 195.901
 
 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.