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PUBCHEM-ZINC05158518

 MMsINC code: MMs03214756
Type: Neutral
Formula: C14H23N
SMILES:   N#CC(C\C=C(/CCC=C(C)C)\C)(C)C
InChI:   InChI=1/C14H23N/c1-12(2)7-6-8-13(3)9-10-14(4,5)11-15/h7,9H,6,8,10H2,1-5H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -3.77308  SlogP: 4.61898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967084  Sterimol/B1: 2.57249  Sterimol/B2: 2.95211  Sterimol/B3: 3.9077
  Sterimol/B4: 6.62583  Sterimol/L: 15.1936 
 
 Surface and Volume Properties
  Accessible surface: 481.073  Positive charged surface: 301.29  Negative charged surface: 179.783  Volume: 250.625
  Hydrophobic surface: 359.23  Hydrophilic surface: 121.843
 
 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.