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


KEYORGANICS-ZINC01402158

 MMsINC code: MMs02107237
Type: Ionized
Formula: C15H19FN3O+
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1CC[NH+]1CCOCC1
InChI:   InChI=1/C15H18FN3O/c16-14-3-1-12(2-4-14)15-13(11-17-18-15)5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H,17,18)/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)=68.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -2.71109  SlogP: 0.67337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166605  Sterimol/B1: 2.43089  Sterimol/B2: 4.78462  Sterimol/B3: 4.79672
  Sterimol/B4: 6.77135  Sterimol/L: 12.0237 
 
 Surface and Volume Properties
  Accessible surface: 506.34  Positive charged surface: 360.184  Negative charged surface: 146.156  Volume: 270.625
  Hydrophobic surface: 388.054  Hydrophilic surface: 118.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02107236
KEYORGANICS-ZINC01402158