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


ANALYTICONDISCOVERY-ZINC03840350

 MMsINC code: MMs00027173
Type: Neutral
Formula: C20H19F3N4O3
SMILES:   FC(F)(F)c1cc(N2C(=O)C3N(CCC(NC(=O)c4n(ccc4)C)C3)C2=O)ccc1
InChI:   InChI=1/C20H19F3N4O3/c1-25-8-3-6-15(25)17(28)24-13-7-9-26-16(11-13)18(29)27(19(26)30)14-5-2-4-12(10-14)20(21,22)23/h2-6,8,10,13,16H,7,9,11H2,1H3,(H,24,28)/t13-,16-/m0/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)=68.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.391 g/mol  logS: -3.79191  SlogP: 3.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757154  Sterimol/B1: 3.54696  Sterimol/B2: 3.62349  Sterimol/B3: 4.58536
  Sterimol/B4: 4.72265  Sterimol/L: 19.1256 
 
 Surface and Volume Properties
  Accessible surface: 632.639  Positive charged surface: 337.956  Negative charged surface: 294.683  Volume: 356.5
  Hydrophobic surface: 413.97  Hydrophilic surface: 218.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.