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PUBCHEM-ZINC05972915

MMsINC code: MMs03468432

Type: Neutral
Formula: C8H13N
SMILES:   N1CC=C(C=C1)CCC
InChI:   InChI=1/C8H13N/c1-2-3-8-4-6-9-7-5-8/h4-6,9H,2-3,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -1.64555  SlogP: 1.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807621  Sterimol/B1: 2.77442  Sterimol/B2: 2.91779  Sterimol/B3: 3.53251
  Sterimol/B4: 3.79895  Sterimol/L: 10.846 
 
 Surface and Volume Properties
  Accessible surface: 332.096  Positive charged surface: 247.53  Negative charged surface: 84.5659  Volume: 147.75
  Hydrophobic surface: 256.914  Hydrophilic surface: 75.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.