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


CHEMDIV-ZINC04563496

 MMsINC code: MMs00937416
Type: Neutral
Formula: C23H17ClFN3O
SMILES:   Clc1cc(Nc2ncc(c3c2cccc3)C(=O)Nc2ccccc2F)ccc1C
InChI:   InChI=1/C23H17ClFN3O/c1-14-10-11-15(12-19(14)24)27-22-17-7-3-2-6-16(17)18(13-26-22)23(29)28-21-9-5-4-8-20(21)25/h2-13H,1H3,(H,26,27)(H,28,29)

Download   format file 
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)=138.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.86 g/mol  logS: -7.09593  SlogP: 6.33162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173971  Sterimol/B1: 2.5881  Sterimol/B2: 2.61739  Sterimol/B3: 3.54894
  Sterimol/B4: 10.0781  Sterimol/L: 18.2254 
 
 Surface and Volume Properties
  Accessible surface: 649.362  Positive charged surface: 331.583  Negative charged surface: 308.279  Volume: 366
  Hydrophobic surface: 605.041  Hydrophilic surface: 44.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.