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


NCID-ZINC01665026

 MMsINC code: MMs02301212
Type: Neutral
Formula: C13H24N2+2
SMILES:   [NH+](CC=C)(CC=C)C[NH+](CC=C)CC=C
InChI:   InChI=1/C13H22N2/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4/h5-8H,1-4,9-13H2/p+2

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)=-12.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -1.02796  SlogP: -0.5423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323967  Sterimol/B1: 2.43702  Sterimol/B2: 2.61382  Sterimol/B3: 6.05965
  Sterimol/B4: 8.14927  Sterimol/L: 11.6347 
 
 Surface and Volume Properties
  Accessible surface: 481.299  Positive charged surface: 327.091  Negative charged surface: 154.208  Volume: 258.75
  Hydrophobic surface: 303.554  Hydrophilic surface: 177.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02301213
NCID-ZINC01665026