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


PUBCHEM-ZINC02567983

MMsINC code: MMs02902257

Type: Ionized
Formula: C9H24N2+2
SMILES:   [NH+](CCCC([NH3+])C)(CC)CC
InChI:   InChI=1/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3/p+2/t9-/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)=23.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.51618  SlogP: -0.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123354  Sterimol/B1: 2.18293  Sterimol/B2: 2.93008  Sterimol/B3: 3.75288
  Sterimol/B4: 6.74185  Sterimol/L: 12.3939 
 
 Surface and Volume Properties
  Accessible surface: 428.408  Positive charged surface: 362.037  Negative charged surface: 66.3708  Volume: 204
  Hydrophobic surface: 288.719  Hydrophilic surface: 139.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02902256
PUBCHEM-ZINC02567983