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


IBS-ZINC05460949

 MMsINC code: MMs01950686
Type: Neutral
Formula: C22H19FN3+
SMILES:   Fc1ccccc1C1n2c3c([nH+]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18FN3/c23-17-11-5-4-10-16(17)21-14-19(15-8-2-1-3-9-15)25-22-24-18-12-6-7-13-20(18)26(21)22/h1-13,19,21H,14H2,(H,24,25)/p+1/t19-,21+/m1/s1

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)=12.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.413 g/mol  logS: -6.25379  SlogP: 4.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125093  Sterimol/B1: 3.80371  Sterimol/B2: 4.15607  Sterimol/B3: 5.98081
  Sterimol/B4: 6.01438  Sterimol/L: 15.4788 
 
 Surface and Volume Properties
  Accessible surface: 586.423  Positive charged surface: 350.403  Negative charged surface: 236.021  Volume: 336.75
  Hydrophobic surface: 523.971  Hydrophilic surface: 62.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01950687
IBS-ZINC05460949