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


AURORAFEINCHEMIE-ZINC03347202

 MMsINC code: MMs00456048
Type: Neutral
Formula: C20H18FN3O4
SMILES:   Fc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)N)=O
InChI:   InChI=1/C20H18FN3O4/c21-14-7-5-12(6-8-14)19(26)24-17(20(27)28-11-18(22)25)9-13-10-23-16-4-2-1-3-15(13)16/h1-8,10,17,23H,9,11H2,(H2,22,25)(H,24,26)/t17-/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)=81.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.379 g/mol  logS: -4.63199  SlogP: 1.67657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976258  Sterimol/B1: 2.22884  Sterimol/B2: 4.10233  Sterimol/B3: 5.26432
  Sterimol/B4: 7.953  Sterimol/L: 16.0285 
 
 Surface and Volume Properties
  Accessible surface: 620.761  Positive charged surface: 344.923  Negative charged surface: 273.042  Volume: 344.5
  Hydrophobic surface: 406.056  Hydrophilic surface: 214.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.