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


CHEMDIV-ZINC06752532

 MMsINC code: MMs01015727
Type: Neutral
Formula: C16H17FN3+
SMILES:   Fc1ccccc1CNc1[nH+]c2c(n1CC)cccc2
InChI:   InChI=1/C16H16FN3/c1-2-20-15-10-6-5-9-14(15)19-16(20)18-11-12-7-3-4-8-13(12)17/h3-10H,2,11H2,1H3,(H,18,19)/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)=-0.573739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.331 g/mol  logS: -4.46249  SlogP: 3.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780892  Sterimol/B1: 2.5411  Sterimol/B2: 2.88165  Sterimol/B3: 4.72265
  Sterimol/B4: 7.63279  Sterimol/L: 15.8016 
 
 Surface and Volume Properties
  Accessible surface: 520.344  Positive charged surface: 323.764  Negative charged surface: 196.581  Volume: 269
  Hydrophobic surface: 441.208  Hydrophilic surface: 79.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01015728
CHEMDIV-ZINC06752532