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


CHEMDIV-ZINC00673999

 MMsINC code: MMs00856886
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C22H21F3N4O/c1-28(14-15-8-4-2-5-9-15)21(30)18-13-20-26-17(16-10-6-3-7-11-16)12-19(22(23,24)25)29(20)27-18/h2-11,13,17,19,26H,12,14H2,1H3/t17-,19-/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)=116.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -4.98511  SlogP: 5.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121926  Sterimol/B1: 2.65645  Sterimol/B2: 3.76504  Sterimol/B3: 5.72908
  Sterimol/B4: 7.25708  Sterimol/L: 15.836 
 
 Surface and Volume Properties
  Accessible surface: 639.193  Positive charged surface: 359.787  Negative charged surface: 279.405  Volume: 370.625
  Hydrophobic surface: 489.112  Hydrophilic surface: 150.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.