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AURORAFEINCHEMIE-ZINC03957601

MMsINC code: MMs00459049

Type: Neutral
Formula: C14H17NO2
SMILES:   OC=1c2c(N(CCCC)C(=O)C=1C)cccc2
InChI:   InChI=1/C14H17NO2/c1-3-4-9-15-12-8-6-5-7-11(12)13(16)10(2)14(15)17/h5-8,16H,3-4,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.84443  SlogP: 3.1223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755794  Sterimol/B1: 2.13439  Sterimol/B2: 4.13379  Sterimol/B3: 4.80663
  Sterimol/B4: 6.08785  Sterimol/L: 12.9578 
 
 Surface and Volume Properties
  Accessible surface: 452.702  Positive charged surface: 294.341  Negative charged surface: 158.361  Volume: 235.625
  Hydrophobic surface: 368.656  Hydrophilic surface: 84.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.