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


ACROSORGANICS-ZINC01665024

 MMsINC code: MMs00010384
Type: Neutral
Formula: C12H22N+
SMILES:   [NH+](CC(C)=C)(CC(C)=C)CC(C)=C
InChI:   InChI=1/C12H21N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h1,3,5,7-9H2,2,4,6H3/p+1

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)=3.27754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -1.00358  SlogP: 1.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428744  Sterimol/B1: 2.05825  Sterimol/B2: 3.4183  Sterimol/B3: 4.73642
  Sterimol/B4: 6.84716  Sterimol/L: 10.6964 
 
 Surface and Volume Properties
  Accessible surface: 435.365  Positive charged surface: 284.733  Negative charged surface: 150.632  Volume: 228.625
  Hydrophobic surface: 327.198  Hydrophilic surface: 108.167
 
 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


MMs00010385
ACROSORGANICS-ZINC01665024