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


CHEMDIV-ZINC06914952

 MMsINC code: MMs01060689
Type: Neutral
Formula: C23H18FN3O2
SMILES:   Fc1ccc(cc1)C(Nc1ccc(cc1)C(=O)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C23H18FN3O2/c1-15(28)16-9-13-20(14-10-16)25-21(17-7-11-19(24)12-8-17)23-27-26-22(29-23)18-5-3-2-4-6-18/h2-14,21,25H,1H3/t21-/m1/s1

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)=114.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.414 g/mol  logS: -7.12324  SlogP: 5.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111543  Sterimol/B1: 2.21801  Sterimol/B2: 2.70203  Sterimol/B3: 5.8318
  Sterimol/B4: 9.12828  Sterimol/L: 18.9728 
 
 Surface and Volume Properties
  Accessible surface: 671.858  Positive charged surface: 340.409  Negative charged surface: 331.448  Volume: 363.25
  Hydrophobic surface: 569.431  Hydrophilic surface: 102.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.