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


CHEMDIV-ZINC04791016

 MMsINC code: MMs00956049
Type: Neutral
Formula: C22H17ClFN3O2
SMILES:   Clc1cccc(F)c1C(=O)Nc1n2c(nc1-c1ccc(OC)cc1)C=C(C=C2)C
InChI:   InChI=1/C22H17ClFN3O2/c1-13-10-11-27-18(12-13)25-20(14-6-8-15(29-2)9-7-14)21(27)26-22(28)19-16(23)4-3-5-17(19)24/h3-12H,1-2H3,(H,26,28)

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)=124.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.848 g/mol  logS: -6.7022  SlogP: 5.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381909  Sterimol/B1: 3.21999  Sterimol/B2: 3.47569  Sterimol/B3: 5.27842
  Sterimol/B4: 8.45088  Sterimol/L: 16.6679 
 
 Surface and Volume Properties
  Accessible surface: 630.785  Positive charged surface: 344.172  Negative charged surface: 286.614  Volume: 365.875
  Hydrophobic surface: 574.688  Hydrophilic surface: 56.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.