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


IBS-ZINC01808363

 MMsINC code: MMs01776108
Type: Tautomer
Formula: C23H24F2N2O3
SMILES:   Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,20,29H,3-4,13-14H2,1-2H3/t20-/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)=80.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.452 g/mol  logS: -5.00487  SlogP: 3.9804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226151  Sterimol/B1: 2.4148  Sterimol/B2: 5.86378  Sterimol/B3: 6.13759
  Sterimol/B4: 7.70026  Sterimol/L: 15.4063 
 
 Surface and Volume Properties
  Accessible surface: 668.355  Positive charged surface: 388.687  Negative charged surface: 279.667  Volume: 390.125
  Hydrophobic surface: 519.125  Hydrophilic surface: 149.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01776107
IBS-ZINC01808363