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NCID-ZINC01694841

 MMsINC code: MMs02325967
Type: Neutral
Formula: C13H17NO
SMILES:   O=C(N1CCCc2c1cccc2)CCC
InChI:   InChI=1/C13H17NO/c1-2-6-13(15)14-10-5-8-11-7-3-4-9-12(11)14/h3-4,7,9H,2,5-6,8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.285 g/mol  logS: -2.59097  SlogP: 2.76587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418593  Sterimol/B1: 2.78856  Sterimol/B2: 3.17514  Sterimol/B3: 4.84554
  Sterimol/B4: 5.04771  Sterimol/L: 13.358 
 
 Surface and Volume Properties
  Accessible surface: 434.352  Positive charged surface: 304.18  Negative charged surface: 130.172  Volume: 215.25
  Hydrophobic surface: 387.384  Hydrophilic surface: 46.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.