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


PUBCHEM-ZINC04383031

 MMsINC code: MMs03118260
Type: Neutral
Formula: C24H26FN3O3
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCC(CC1)C(OCC)=O)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C24H26FN3O3/c1-2-31-24(30)17-9-12-27(13-10-17)23(29)15-20(18-6-5-7-19(25)14-18)21-16-26-22-8-3-4-11-28(21)22/h3-8,11,14,16-17,20H,2,9-10,12-13,15H2,1H3/t20-/m0/s1

Download   format file 
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)=67.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.488 g/mol  logS: -3.73385  SlogP: 3.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846917  Sterimol/B1: 3.73851  Sterimol/B2: 3.75378  Sterimol/B3: 4.94525
  Sterimol/B4: 8.26351  Sterimol/L: 18.7881 
 
 Surface and Volume Properties
  Accessible surface: 709.087  Positive charged surface: 460.032  Negative charged surface: 249.055  Volume: 404.375
  Hydrophobic surface: 617.443  Hydrophilic surface: 91.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.