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


ANALYTICONDISCOVERY-ZINC05433978

 MMsINC code: MMs00037874
Type: Neutral
Formula: C23H25F3N4O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(Nc3nc(ccn3)C3CCCC3)C2OC1
InChI:   InChI=1/C23H25F3N4O3/c24-23(25,26)15-7-5-14(6-8-15)21(31)28-17-11-32-20-18(12-33-19(17)20)30-22-27-10-9-16(29-22)13-3-1-2-4-13/h5-10,13,17-20H,1-4,11-12H2,(H,28,31)(H,27,29,30)/t17-,18-,19+,20+/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)=112.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.472 g/mol  logS: -5.91125  SlogP: 3.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257606  Sterimol/B1: 3.45361  Sterimol/B2: 3.94301  Sterimol/B3: 4.09719
  Sterimol/B4: 5.92262  Sterimol/L: 23.4235 
 
 Surface and Volume Properties
  Accessible surface: 738.576  Positive charged surface: 473.103  Negative charged surface: 265.473  Volume: 406.125
  Hydrophobic surface: 532.312  Hydrophilic surface: 206.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.