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


PUBCHEM-ZINC06352153

 MMsINC code: MMs03681771
Type: Tautomer
Formula: C26H23FN2O4
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(Cc2ccncc2)C(=O)C1=O)c1cc(OCCC)ccc1
InChI:   InChI=1/C26H23FN2O4/c1-2-14-33-21-5-3-4-19(15-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)16-17-10-12-28-13-11-17/h3-13,15,22-23H,2,14,16H2,1H3/t22-,23+/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)=117.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.478 g/mol  logS: -5.14504  SlogP: 4.5231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11425  Sterimol/B1: 2.36439  Sterimol/B2: 3.90398  Sterimol/B3: 4.2547
  Sterimol/B4: 11.5272  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 688.317  Positive charged surface: 410.444  Negative charged surface: 277.873  Volume: 412
  Hydrophobic surface: 540.862  Hydrophilic surface: 147.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03681769
PUBCHEM-ZINC06352153