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


PUBCHEM-ZINC01851724

 MMsINC code: MMs02825974
Type: Neutral
Formula: C12H28N2O2+2
SMILES:   O(C(=O)C(C[N+](C)(C)C)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H28N2O2/c1-11(10-14(5,6)7)12(15)16-9-8-13(2,3)4/h11H,8-10H2,1-7H3/q+2/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)=106.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: 0.38258  SlogP: 0.5781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161599  Sterimol/B1: 2.0829  Sterimol/B2: 3.06954  Sterimol/B3: 4.03526
  Sterimol/B4: 7.10476  Sterimol/L: 12.7663 
 
 Surface and Volume Properties
  Accessible surface: 466.323  Positive charged surface: 429.707  Negative charged surface: 36.6154  Volume: 258.5
  Hydrophobic surface: 339.031  Hydrophilic surface: 127.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.