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


AURORAFEINCHEMIE-ZINC01320185

MMsINC code: MMs00448307

Type: Neutral
Formula: C12H20N+
SMILES:   [N+](CC(C)c1ccccc1)(C)(C)C
InChI:   InChI=1/C12H20N/c1-11(10-13(2,3)4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1/t11-/m0/s1

Download   format file 
Drug Similarity  |  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)=86.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -1.38919  SlogP: 2.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324356  Sterimol/B1: 2.0542  Sterimol/B2: 3.63627  Sterimol/B3: 3.82663
  Sterimol/B4: 6.77659  Sterimol/L: 10.9126 
 
 Surface and Volume Properties
  Accessible surface: 392.158  Positive charged surface: 307.74  Negative charged surface: 84.4176  Volume: 207.75
  Hydrophobic surface: 325.061  Hydrophilic surface: 67.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.