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


ENAMINE-ZINC03211018

 MMsINC code: MMs01307576
Type: Neutral
Formula: C19H17F2N3
SMILES:   Fc1cc(ccc1F)-c1nnc(N2CCCCC2)c2c1cccc2
InChI:   InChI=1/C19H17F2N3/c20-16-9-8-13(12-17(16)21)18-14-6-2-3-7-15(14)19(23-22-18)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11H2

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)=132.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.362 g/mol  logS: -5.9754  SlogP: 4.5653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704798  Sterimol/B1: 2.63855  Sterimol/B2: 3.02714  Sterimol/B3: 4.22809
  Sterimol/B4: 7.76749  Sterimol/L: 16.3913 
 
 Surface and Volume Properties
  Accessible surface: 543.13  Positive charged surface: 309.717  Negative charged surface: 222.183  Volume: 300.25
  Hydrophobic surface: 502.414  Hydrophilic surface: 40.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.