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


ASINEX-ZINC04992617

 MMsINC code: MMs00424725
Type: Tautomer
Formula: C9H13FN+
SMILES:   Fc1ccc(cc1)CCC[NH3+]
InChI:   InChI=1/C9H12FN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2/p+1

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)=18.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.208 g/mol  logS: -1.58363  SlogP: 1.00017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889527  Sterimol/B1: 2.43661  Sterimol/B2: 2.88663  Sterimol/B3: 2.96849
  Sterimol/B4: 4.85547  Sterimol/L: 12.4564 
 
 Surface and Volume Properties
  Accessible surface: 369.193  Positive charged surface: 258.399  Negative charged surface: 110.795  Volume: 162.75
  Hydrophobic surface: 285.711  Hydrophilic surface: 83.482
 
 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:  
   
Parent related molecule:


MMs00424724
ASINEX-ZINC04992617