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


PUBCHEM-ZINC06068080

 MMsINC code: MMs03521036
Type: Neutral
Formula: C12H28N2O2+2
SMILES:   OC(=O)C([N+](C)(C)C)CCCC[N+](C)(C)C
InChI:   InChI=1/C12H27N2O2/c1-13(2,3)10-8-7-9-11(12(15)16)14(4,5)6/h11H,7-10H2,1-6H3/q+1/p+1/t11-/m0/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)=134.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: 0.27329  SlogP: 1.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102161  Sterimol/B1: 2.90288  Sterimol/B2: 3.24594  Sterimol/B3: 3.9542
  Sterimol/B4: 5.50342  Sterimol/L: 13.5278 
 
 Surface and Volume Properties
  Accessible surface: 473.31  Positive charged surface: 429.451  Negative charged surface: 43.8594  Volume: 254.25
  Hydrophobic surface: 300.418  Hydrophilic surface: 172.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.