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


PUBCHEM-ZINC05842681

 MMsINC code: MMs03411662
Type: Neutral
Formula: C7H14N2-2
SMILES:   [NH-]C1CCCCC1C[NH-]
InChI:   InChI=1/C7H14N2/c8-5-6-3-1-2-4-7(6)9/h6-9H,1-5H2/q-2/t6-,7+/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)=36.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.36774  SlogP: 1.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170437  Sterimol/B1: 2.4291  Sterimol/B2: 2.65639  Sterimol/B3: 3.10022
  Sterimol/B4: 6.02437  Sterimol/L: 9.91867 
 
 Surface and Volume Properties
  Accessible surface: 319.568  Positive charged surface: 237.047  Negative charged surface: 82.521  Volume: 141.25
  Hydrophobic surface: 219.718  Hydrophilic surface: 99.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.