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


OTAVA-ZINC04341025

 MMsINC code: MMs02583603
Type: Neutral
Formula: C21H18F3N3O
SMILES:   FC(F)(F)c1cc(NC(=O)c2ccccc2-c2[nH]nc3c2CCCC3)ccc1
InChI:   InChI=1/C21H18F3N3O/c22-21(23,24)13-6-5-7-14(12-13)25-20(28)16-9-2-1-8-15(16)19-17-10-3-4-11-18(17)26-27-19/h1-2,5-9,12H,3-4,10-11H2,(H,25,28)(H,26,27)

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)=114.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.389 g/mol  logS: -6.33145  SlogP: 5.53804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145365  Sterimol/B1: 2.97279  Sterimol/B2: 3.91589  Sterimol/B3: 4.19883
  Sterimol/B4: 9.70817  Sterimol/L: 14.2553 
 
 Surface and Volume Properties
  Accessible surface: 604.943  Positive charged surface: 333.569  Negative charged surface: 271.374  Volume: 338.625
  Hydrophobic surface: 430.07  Hydrophilic surface: 174.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.