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


IBS-ZINC03882226

 MMsINC code: MMs01871706
Type: Neutral
Formula: C12H22N+
SMILES:   [NH+](C)(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21N/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/p+1/t9-,10+,11-,12-

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)=41.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -2.29052  SlogP: 1.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340169  Sterimol/B1: 2.51071  Sterimol/B2: 3.95657  Sterimol/B3: 3.9636
  Sterimol/B4: 4.97106  Sterimol/L: 10.1282 
 
 Surface and Volume Properties
  Accessible surface: 373.176  Positive charged surface: 341.072  Negative charged surface: 32.1044  Volume: 204.875
  Hydrophobic surface: 325.707  Hydrophilic surface: 47.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01871707
IBS-ZINC03882226