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


AURORAFEINCHEMIE-ZINC03442355

 MMsINC code: MMs00456329
Type: Neutral
Formula: C22H21FN2O4
SMILES:   Fc1ccc(cc1)C(=O)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C22H21FN2O4/c1-29-22(28)19(12-15-13-24-18-5-3-2-4-17(15)18)25-21(27)11-10-20(26)14-6-8-16(23)9-7-14/h2-9,13,19,24H,10-12H2,1H3,(H,25,27)/t19-/m1/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)=73.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.418 g/mol  logS: -4.44862  SlogP: 3.17037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110017  Sterimol/B1: 1.969  Sterimol/B2: 3.7287  Sterimol/B3: 5.13629
  Sterimol/B4: 11.2614  Sterimol/L: 17.2785 
 
 Surface and Volume Properties
  Accessible surface: 682.799  Positive charged surface: 414.578  Negative charged surface: 264.256  Volume: 370.25
  Hydrophobic surface: 548.18  Hydrophilic surface: 134.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.