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PUBCHEM-ZINC02028905

 MMsINC code: MMs02858268
Type: Neutral
Formula: C14H23NO
SMILES:   OC(CCCC)(CCCC)c1ccncc1
InChI:   InChI=1/C14H23NO/c1-3-5-9-14(16,10-6-4-2)13-7-11-15-12-8-13/h7-8,11-12,16H,3-6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.0166  SlogP: 3.9611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111024  Sterimol/B1: 3.1079  Sterimol/B2: 3.26663  Sterimol/B3: 3.78415
  Sterimol/B4: 5.97821  Sterimol/L: 14.7338 
 
 Surface and Volume Properties
  Accessible surface: 479.562  Positive charged surface: 379.901  Negative charged surface: 99.6613  Volume: 249.625
  Hydrophobic surface: 389.834  Hydrophilic surface: 89.728
 
 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.