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


ACROSORGANICS-ZINC06662147

 MMsINC code: MMs00019093
Type: Neutral
Formula: C6H12N+
SMILES:   [NH3+]C1CCCC=C1
InChI:   InChI=1/C6H11N/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5,7H2/p+1/t6-/m1/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)=-4.05041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.169 g/mol  logS: -0.51108  SlogP: 0.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173164  Sterimol/B1: 2.54583  Sterimol/B2: 2.71155  Sterimol/B3: 3.08032
  Sterimol/B4: 4.95887  Sterimol/L: 8.59579 
 
 Surface and Volume Properties
  Accessible surface: 287.386  Positive charged surface: 237.103  Negative charged surface: 50.2838  Volume: 115.875
  Hydrophobic surface: 189.781  Hydrophilic surface: 97.605
 
 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


MMs00019094
ACROSORGANICS-ZINC06662147