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PUBCHEM-ZINC06020460

MMsINC code: MMs03495539

Type: Neutral
Formula: C13H17N
SMILES:   N#CCCC(CCc1ccccc1)C
InChI:   InChI=1/C13H17N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -3.74008  SlogP: 3.55905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813702  Sterimol/B1: 1.969  Sterimol/B2: 2.86262  Sterimol/B3: 4.00413
  Sterimol/B4: 5.3038  Sterimol/L: 14.9684 
 
 Surface and Volume Properties
  Accessible surface: 441.218  Positive charged surface: 277.368  Negative charged surface: 163.85  Volume: 214.5
  Hydrophobic surface: 342.613  Hydrophilic surface: 98.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.