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


PUBCHEM-ZINC03643522

 MMsINC code: MMs03032231
Type: Ionized
Formula: C8H22N2+2
SMILES:   [NH+](CCC[NH2+]C(C)C)(C)C
InChI:   InChI=1/C8H20N2/c1-8(2)9-6-5-7-10(3)4/h8-9H,5-7H2,1-4H3/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)=24.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.06278  SlogP: -1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556815  Sterimol/B1: 2.5028  Sterimol/B2: 2.75269  Sterimol/B3: 2.98613
  Sterimol/B4: 4.70478  Sterimol/L: 13.2954 
 
 Surface and Volume Properties
  Accessible surface: 408.508  Positive charged surface: 367.983  Negative charged surface: 40.525  Volume: 188.375
  Hydrophobic surface: 286.276  Hydrophilic surface: 122.232
 
 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:  
   
Parent related molecule:


MMs03032230
PUBCHEM-ZINC03643522