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PUBCHEM-ZINC00873862

MMsINC code: MMs02740333

Type: Neutral
Formula: C14H14N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CNc1ccc(cc1)C
InChI:   InChI=1/C14H14N2O2/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(9-5-12)16(17)18/h2-9,15H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -4.21339  SlogP: 3.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057543  Sterimol/B1: 3.51925  Sterimol/B2: 3.6157  Sterimol/B3: 3.62077
  Sterimol/B4: 3.85496  Sterimol/L: 16.4222 
 
 Surface and Volume Properties
  Accessible surface: 484.024  Positive charged surface: 244.873  Negative charged surface: 239.15  Volume: 237.125
  Hydrophobic surface: 383.111  Hydrophilic surface: 100.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.