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


ALFAAESAR-ZINC02033107

 MMsINC code: MMs00022422
Type: Neutral
Formula: C11H20N+
SMILES:   [NH+]1(CCCCC1)C=1CCCCC=1
InChI:   InChI=1/C11H19N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h7H,1-6,8-10H2/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)=5.61558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -1.41923  SlogP: 1.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164702  Sterimol/B1: 3.12956  Sterimol/B2: 3.18706  Sterimol/B3: 3.54727
  Sterimol/B4: 3.74664  Sterimol/L: 12.1693 
 
 Surface and Volume Properties
  Accessible surface: 393.182  Positive charged surface: 335.364  Negative charged surface: 57.8182  Volume: 194.5
  Hydrophobic surface: 367.963  Hydrophilic surface: 25.219
 
 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


MMs00022423
ALFAAESAR-ZINC02033107