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


CHEMDIV-ZINC06791649

 MMsINC code: MMs01024006
Type: Ionized
Formula: C19H19F2N4O+
SMILES:   Fc1ccccc1-c1oc(nn1)C[NH+]1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C19H18F2N4O/c20-14-5-7-15(8-6-14)25-11-9-24(10-12-25)13-18-22-23-19(26-18)16-3-1-2-4-17(16)21/h1-8H,9-13H2/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)=100.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.384 g/mol  logS: -5.49134  SlogP: 2.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474368  Sterimol/B1: 2.51518  Sterimol/B2: 3.99854  Sterimol/B3: 5.03501
  Sterimol/B4: 5.40408  Sterimol/L: 20.2663 
 
 Surface and Volume Properties
  Accessible surface: 610.219  Positive charged surface: 373.733  Negative charged surface: 236.486  Volume: 330.5
  Hydrophobic surface: 517.951  Hydrophilic surface: 92.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01024005
CHEMDIV-ZINC06791649