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


PUBCHEM-ZINC05421321

 MMsINC code: MMs03264278
Type: Neutral
Formula: C21H48N2O+2
SMILES:   OC(C[N+](CCCC)(CCCC)C)C[N+](CCCC)(CCCC)C
InChI:   InChI=1/C21H48N2O/c1-7-11-15-22(5,16-12-8-2)19-21(24)20-23(6,17-13-9-3)18-14-10-4/h21,24H,7-20H2,1-6H3/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)=145.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.628 g/mol  logS: -3.09982  SlogP: 4.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175197  Sterimol/B1: 2.18908  Sterimol/B2: 2.30888  Sterimol/B3: 6.58377
  Sterimol/B4: 9.1416  Sterimol/L: 14.4218 
 
 Surface and Volume Properties
  Accessible surface: 714.505  Positive charged surface: 584.412  Negative charged surface: 130.092  Volume: 411
  Hydrophobic surface: 564.319  Hydrophilic surface: 150.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.