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


PUBCHEM-ZINC05572999

 MMsINC code: MMs03310733
Type: Ionized
Formula: C8H22N2O+2
SMILES:   OC(CC[NH+](CC)CC)C[NH3+]
InChI:   InChI=1/C8H20N2O/c1-3-10(4-2)6-5-8(11)7-9/h8,11H,3-7,9H2,1-2H3/p+2/t8-/m1/s1

Download   format file 
Drug Similarity  |  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)=28.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.277 g/mol  logS: 0.21534  SlogP: -2.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112527  Sterimol/B1: 2.50359  Sterimol/B2: 2.81527  Sterimol/B3: 3.85597
  Sterimol/B4: 6.4113  Sterimol/L: 12.0386 
 
 Surface and Volume Properties
  Accessible surface: 418.137  Positive charged surface: 360.729  Negative charged surface: 57.4082  Volume: 192.625
  Hydrophobic surface: 248.922  Hydrophilic surface: 169.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03310732
PUBCHEM-ZINC05572999