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AURORAFEINCHEMIE-ZINC04114574

 MMsINC code: MMs00468763
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N/OCC)/C)cccc2
InChI:   InChI=1/C14H16N2O3/c1-4-19-15-9(2)12-13(17)10-7-5-6-8-11(10)16(3)14(12)18/h5-8,17H,4H2,1-3H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.68634  SlogP: 2.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847779  Sterimol/B1: 2.58944  Sterimol/B2: 4.57598  Sterimol/B3: 4.93483
  Sterimol/B4: 4.96734  Sterimol/L: 15.5245 
 
 Surface and Volume Properties
  Accessible surface: 508.975  Positive charged surface: 350.223  Negative charged surface: 158.753  Volume: 251
  Hydrophobic surface: 410.442  Hydrophilic surface: 98.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.