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PUBCHEM-ZINC06027047

MMsINC code: MMs03501965

Type: Neutral
Formula: C14H20N2O2
SMILES:   OC(=O)C1N(CCC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C14H20N2O2/c1-15(2)12-7-5-11(6-8-12)10-16-9-3-4-13(16)14(17)18/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.73196  SlogP: 2.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648935  Sterimol/B1: 2.84272  Sterimol/B2: 3.02024  Sterimol/B3: 4.26086
  Sterimol/B4: 5.51646  Sterimol/L: 14.4342 
 
 Surface and Volume Properties
  Accessible surface: 489.571  Positive charged surface: 376.017  Negative charged surface: 113.554  Volume: 255.125
  Hydrophobic surface: 398.292  Hydrophilic surface: 91.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.