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


PUBCHEM-ZINC06613667

 MMsINC code: MMs03818746
Type: Ionized
Formula: C6H16N2O2+2
SMILES:   OC1CC([NH3+])C([NH3+])CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-5(9)6(10)2-4(3)8/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4-,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)=56.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.92822  SlogP: -3.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206525  Sterimol/B1: 2.4576  Sterimol/B2: 2.8825  Sterimol/B3: 3.53308
  Sterimol/B4: 5.59929  Sterimol/L: 9.38405 
 
 Surface and Volume Properties
  Accessible surface: 332.935  Positive charged surface: 291.443  Negative charged surface: 41.4915  Volume: 147.75
  Hydrophobic surface: 127.238  Hydrophilic surface: 205.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03818745
PUBCHEM-ZINC06613667