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


PUBCHEM-ZINC03650154

 MMsINC code: MMs03033741
Type: Ionized
Formula: C5H16N2+2
SMILES:   [NH3+]CC(CC[NH3+])C
InChI:   InChI=1/C5H14N2/c1-5(4-7)2-3-6/h5H,2-4,6-7H2,1H3/p+2/t5-/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)=16.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.197 g/mol  logS: 0.47021  SlogP: -1.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106579  Sterimol/B1: 2.14716  Sterimol/B2: 2.62882  Sterimol/B3: 3.18771
  Sterimol/B4: 4.89017  Sterimol/L: 10.4196 
 
 Surface and Volume Properties
  Accessible surface: 316.301  Positive charged surface: 294.364  Negative charged surface: 21.9368  Volume: 129.125
  Hydrophobic surface: 145.565  Hydrophilic surface: 170.736
 
 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:


MMs03033740
PUBCHEM-ZINC03650154