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


NCID-ZINC04523238

 MMsINC code: MMs02389727
Type: Neutral
Formula: C13H21N
SMILES:   N(/CC(C)=C)=C\1/CC(CC(=C/1)C)(C)C
InChI:   InChI=1/C13H21N/c1-10(2)9-14-12-6-11(3)7-13(4,5)8-12/h6H,1,7-9H2,2-5H3/b14-12+

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)=48.2203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -2.8244  SlogP: 3.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133607  Sterimol/B1: 2.01702  Sterimol/B2: 3.01702  Sterimol/B3: 3.66846
  Sterimol/B4: 6.96235  Sterimol/L: 12.743 
 
 Surface and Volume Properties
  Accessible surface: 442.997  Positive charged surface: 301.345  Negative charged surface: 141.652  Volume: 226.625
  Hydrophobic surface: 351.937  Hydrophilic surface: 91.06
 
 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.