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


ENAMINE-ZINC03534109

 MMsINC code: MMs01495313
Type: Neutral
Formula: C17H17ClF3N3O
SMILES:   Clc1cc(cnc1N1CCN(CC1)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C17H17ClF3N3O/c1-25-14-4-2-13(3-5-14)23-6-8-24(9-7-23)16-15(18)10-12(11-22-16)17(19,20)21/h2-5,10-11H,6-9H2,1H3

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)=195.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.79 g/mol  logS: -4.07722  SlogP: 4.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403795  Sterimol/B1: 2.87089  Sterimol/B2: 3.39042  Sterimol/B3: 4.41938
  Sterimol/B4: 4.91221  Sterimol/L: 19.035 
 
 Surface and Volume Properties
  Accessible surface: 584.543  Positive charged surface: 337.581  Negative charged surface: 246.962  Volume: 312.875
  Hydrophobic surface: 443.912  Hydrophilic surface: 140.631
 
 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.