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


PUBCHEM-ZINC06293236

 MMsINC code: MMs03660737
Type: Ionized
Formula: C6H16N2O+2
SMILES:   OC1CC([NH3+])C([NH3+])CC1
InChI:   InChI=1/C6H14N2O/c7-5-2-1-4(9)3-6(5)8/h4-6,9H,1-3,7-8H2/p+2/t4-,5-,6+/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)=53.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.207 g/mol  logS: 0.52391  SlogP: -2.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274721  Sterimol/B1: 2.60855  Sterimol/B2: 2.69418  Sterimol/B3: 3.48843
  Sterimol/B4: 5.2513  Sterimol/L: 9.33943 
 
 Surface and Volume Properties
  Accessible surface: 316.589  Positive charged surface: 276.789  Negative charged surface: 39.8007  Volume: 142.125
  Hydrophobic surface: 152.695  Hydrophilic surface: 163.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03660736
PUBCHEM-ZINC06293236