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


PUBCHEM-ZINC02006822

 MMsINC code: MMs02846813
Type: Neutral
Formula: C16H34N2O4+2
SMILES:   O1C(OCC1C[N+](C)(C)C)(CCC(OCC[N+](C)(C)C)=O)C
InChI:   InChI=1/C16H34N2O4/c1-16(21-13-14(22-16)12-18(5,6)7)9-8-15(19)20-11-10-17(2,3)4/h14H,8-13H2,1-7H3/q+2/t14-,16-/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)=115.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.458 g/mol  logS: -0.43471  SlogP: 0.8538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615691  Sterimol/B1: 2.20188  Sterimol/B2: 2.50315  Sterimol/B3: 5.38356
  Sterimol/B4: 6.08654  Sterimol/L: 18.5991 
 
 Surface and Volume Properties
  Accessible surface: 610.012  Positive charged surface: 559.411  Negative charged surface: 50.6018  Volume: 334.875
  Hydrophobic surface: 449.186  Hydrophilic surface: 160.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.