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


CHEMBLOCK-ZINC04570681

 MMsINC code: MMs00557262
Type: Neutral
Formula: C16H19F6N3O
SMILES:   FC(F)(F)C(NC(=O)CC)(N1CCCCC1c1cccnc1)C(F)(F)F
InChI:   InChI=1/C16H19F6N3O/c1-2-13(26)24-14(15(17,18)19,16(20,21)22)25-9-4-3-7-12(25)11-6-5-8-23-10-11/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,24,26)/t12-/m1/s1

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)=210.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.336 g/mol  logS: -3.35598  SlogP: 4.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.545001  Sterimol/B1: 2.30937  Sterimol/B2: 3.67515  Sterimol/B3: 5.95342
  Sterimol/B4: 8.37852  Sterimol/L: 11.1408 
 
 Surface and Volume Properties
  Accessible surface: 492.806  Positive charged surface: 283.833  Negative charged surface: 208.973  Volume: 298.75
  Hydrophobic surface: 321.187  Hydrophilic surface: 171.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.