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


IBS-ZINC04817165

 MMsINC code: MMs01898377
Type: Neutral
Formula: C22H22FN3O4
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C/c2ccc(N(CC)CC)cc2O)\C(=O)NC1=O
InChI:   InChI=1/C22H22FN3O4/c1-3-25(4-2)17-10-7-15(19(27)12-17)11-18-20(28)24-22(30)26(21(18)29)13-14-5-8-16(23)9-6-14/h5-12,27H,3-4,13H2,1-2H3,(H,24,28,30)/b18-11-

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)=63.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.433 g/mol  logS: -4.98787  SlogP: 3.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147393  Sterimol/B1: 2.53381  Sterimol/B2: 5.62394  Sterimol/B3: 6.32316
  Sterimol/B4: 6.98774  Sterimol/L: 15.8619 
 
 Surface and Volume Properties
  Accessible surface: 655.671  Positive charged surface: 409.869  Negative charged surface: 245.801  Volume: 377
  Hydrophobic surface: 428.374  Hydrophilic surface: 227.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.