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


PUBCHEM-ZINC05337526

 MMsINC code: MMs03244051
Type: Neutral
Formula: C12H24NO+
SMILES:   O=C1CC[N+](CC1CC)(C(C)(C)C)C
InChI:   InChI=1/C12H24NO/c1-6-10-9-13(5,12(2,3)4)8-7-11(10)14/h10H,6-9H2,1-5H3/q+1/t10-,13-/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)=90.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.3007  SlogP: 2.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218185  Sterimol/B1: 3.32715  Sterimol/B2: 3.44691  Sterimol/B3: 3.85058
  Sterimol/B4: 5.11463  Sterimol/L: 12.0497 
 
 Surface and Volume Properties
  Accessible surface: 401.091  Positive charged surface: 290.977  Negative charged surface: 110.114  Volume: 221.125
  Hydrophobic surface: 282.824  Hydrophilic surface: 118.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.