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


ENAMINE-ZINC05211182

 MMsINC code: MMs01597604
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccccc1NC(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C20H18FN3O3/c1-13-19(14(2)24(23-13)15-8-4-3-5-9-15)20(26)27-12-18(25)22-17-11-7-6-10-16(17)21/h3-11H,12H2,1-2H3,(H,22,25)

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)=113.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.83871  SlogP: 3.42374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878732  Sterimol/B1: 2.24007  Sterimol/B2: 3.84762  Sterimol/B3: 4.78351
  Sterimol/B4: 7.29874  Sterimol/L: 19.454 
 
 Surface and Volume Properties
  Accessible surface: 646.792  Positive charged surface: 351.677  Negative charged surface: 295.115  Volume: 339.375
  Hydrophobic surface: 552.871  Hydrophilic surface: 93.921
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.