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


PUBCHEM-ZINC05821330

 MMsINC code: MMs03400384
Type: Neutral
Formula: C8H16N2
SMILES:   N(CC(C#N)C)CCCC
InChI:   InChI=1/C8H16N2/c1-3-4-5-10-7-8(2)6-9/h8,10H,3-5,7H2,1-2H3/t8-/m1/s1

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)=3.01868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -0.86274  SlogP: 1.53578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545704  Sterimol/B1: 2.89979  Sterimol/B2: 2.96005  Sterimol/B3: 2.9985
  Sterimol/B4: 3.89246  Sterimol/L: 13.8002 
 
 Surface and Volume Properties
  Accessible surface: 387.777  Positive charged surface: 282.688  Negative charged surface: 105.089  Volume: 167.75
  Hydrophobic surface: 260.248  Hydrophilic surface: 127.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03400385
PUBCHEM-ZINC05821330