logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05459390

 MMsINC code: MMs03276062
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-

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=36.5085 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: 0.306529  Sterimol/B1: 2.21489  Sterimol/B2: 2.26272  Sterimol/B3: 6.19891
  Sterimol/B4: 8.10273  Sterimol/L: 11.3337 
 
 Surface and Volume Properties
  Accessible surface: 433.082  Positive charged surface: 285.799  Negative charged surface: 147.283  Volume: 231.125
  Hydrophobic surface: 294.957  Hydrophilic surface: 138.125
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.