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


PUBCHEM-ZINC02020239

 MMsINC code: MMs02855668
Type: Ionized
Formula: C7H16N2+2
SMILES:   [NH3+]C(CCC([NH3+])C)C#C
InChI:   InChI=1/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3/p+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)=11.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.57388  SlogP: -1.35929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821416  Sterimol/B1: 2.707  Sterimol/B2: 2.89089  Sterimol/B3: 3.08008
  Sterimol/B4: 4.40541  Sterimol/L: 11.8033 
 
 Surface and Volume Properties
  Accessible surface: 362.462  Positive charged surface: 270.799  Negative charged surface: 91.6632  Volume: 155.5
  Hydrophobic surface: 211.237  Hydrophilic surface: 151.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02855667
PUBCHEM-ZINC02020239