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


IBS-ZINC02232692

 MMsINC code: MMs01810861
Type: Neutral
Formula: C22H20FN3O3
SMILES:   Fc1ccc(N2C(=O)C3C(C(NC34c3c(NC4=O)cccc3)C(C)C)C2=O)cc1
InChI:   InChI=1/C22H20FN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)13-9-7-12(23)8-10-13)22(25-18)14-5-3-4-6-15(14)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/t16-,17+,18+,22-/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)=119.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -4.59043  SlogP: 2.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157685  Sterimol/B1: 2.8994  Sterimol/B2: 3.89865  Sterimol/B3: 5.31315
  Sterimol/B4: 9.95695  Sterimol/L: 14.1611 
 
 Surface and Volume Properties
  Accessible surface: 588.971  Positive charged surface: 330.222  Negative charged surface: 258.749  Volume: 352.375
  Hydrophobic surface: 440.259  Hydrophilic surface: 148.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.