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


ANALYTICONDISCOVERY-ZINC08297037

 MMsINC code: MMs00039684
Type: Neutral
Formula: C21H20F2N4O3
SMILES:   Fc1cc(F)ccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CNC)C3)C2=O)cc1
InChI:   InChI=1/C21H20F2N4O3/c1-24-9-19(28)25-13-8-18-20(29)26-17-5-2-11(6-15(17)21(30)27(18)10-13)14-4-3-12(22)7-16(14)23/h2-7,13,18,24H,8-10H2,1H3,(H,25,28)(H,26,29)/t13-,18-/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)=121.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.412 g/mol  logS: -5.08241  SlogP: 1.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337783  Sterimol/B1: 2.96667  Sterimol/B2: 3.56384  Sterimol/B3: 3.62415
  Sterimol/B4: 7.32604  Sterimol/L: 20.5328 
 
 Surface and Volume Properties
  Accessible surface: 670.17  Positive charged surface: 422.304  Negative charged surface: 242.428  Volume: 361.875
  Hydrophobic surface: 505.408  Hydrophilic surface: 164.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.