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NCID-ZINC01729047

 MMsINC code: MMs02352246
Type: Neutral
Formula: C13H21N
SMILES:   N#C/C(=C(\C(=C\CC)\CC)/CC)/CC
InChI:   InChI=1/C13H21N/c1-5-9-11(6-2)13(8-4)12(7-3)10-14/h9H,5-8H2,1-4H3/b11-9+,13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -4.66589  SlogP: 4.37298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334982  Sterimol/B1: 2.95549  Sterimol/B2: 4.13114  Sterimol/B3: 4.2888
  Sterimol/B4: 4.79136  Sterimol/L: 11.4143 
 
 Surface and Volume Properties
  Accessible surface: 426.58  Positive charged surface: 266.391  Negative charged surface: 160.189  Volume: 230.875
  Hydrophobic surface: 283.335  Hydrophilic surface: 143.245
 
 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.