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


NCID-ZINC01595946

 MMsINC code: MMs02250117
Type: Neutral
Formula: C7H14N+
SMILES:   [N+](CCC#C)(C)(C)C
InChI:   InChI=1/C7H14N/c1-5-6-7-8(2,3)4/h1H,6-7H2,2-4H3/q+1

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)=39.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.196 g/mol  logS: -0.15862  SlogP: 0.715908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256694  Sterimol/B1: 2.31849  Sterimol/B2: 2.37519  Sterimol/B3: 4.03902
  Sterimol/B4: 4.77393  Sterimol/L: 10.7551 
 
 Surface and Volume Properties
  Accessible surface: 323.753  Positive charged surface: 246.952  Negative charged surface: 76.8012  Volume: 142
  Hydrophobic surface: 250.566  Hydrophilic surface: 73.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.