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


PUBCHEM-ZINC06068275

 MMsINC code: MMs03521195
Type: Neutral
Formula: C14H30N2O3+2
SMILES:   O1CC[N+](CC1)(CCOCC[N+]1(CCOCC1)C)C
InChI:   InChI=1/C14H30N2O3/c1-15(3-9-17-10-4-15)7-13-19-14-8-16(2)5-11-18-12-6-16/h3-14H2,1-2H3/q+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)=189.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.405 g/mol  logS: 0.14884  SlogP: -0.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136828  Sterimol/B1: 3.00209  Sterimol/B2: 3.43295  Sterimol/B3: 4.49904
  Sterimol/B4: 4.89981  Sterimol/L: 13.8454 
 
 Surface and Volume Properties
  Accessible surface: 490.479  Positive charged surface: 463.448  Negative charged surface: 27.0307  Volume: 283.875
  Hydrophobic surface: 414.743  Hydrophilic surface: 75.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.