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


NCID-ZINC01691275

 MMsINC code: MMs02323406
Type: Neutral
Formula: C9H18N2
SMILES:   N(CCC#N)(CCC)CCC
InChI:   InChI=1/C9H18N2/c1-3-7-11(8-4-2)9-5-6-10/h3-5,7-9H2,1-2H3

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)=12.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.80568  SlogP: 2.02208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121853  Sterimol/B1: 2.44404  Sterimol/B2: 2.86961  Sterimol/B3: 3.02812
  Sterimol/B4: 8.83716  Sterimol/L: 11.0078 
 
 Surface and Volume Properties
  Accessible surface: 407.824  Positive charged surface: 300.037  Negative charged surface: 107.787  Volume: 186.25
  Hydrophobic surface: 278.925  Hydrophilic surface: 128.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02323407
NCID-ZINC01691275