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


IBS-ZINC02295782

 MMsINC code: MMs01826262
Type: Neutral
Formula: C22H24F3N3O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC(O)c2c3c([nH]c2C)cccc3)ccc1
InChI:   InChI=1/C22H24F3N3O/c1-15-21(18-7-2-3-8-19(18)26-15)20(29)14-27-9-11-28(12-10-27)17-6-4-5-16(13-17)22(23,24)25/h2-8,13,20,26,29H,9-12,14H2,1H3/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)=171.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.448 g/mol  logS: -4.58422  SlogP: 4.75772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313295  Sterimol/B1: 2.15921  Sterimol/B2: 3.029  Sterimol/B3: 4.26122
  Sterimol/B4: 8.44348  Sterimol/L: 19.0196 
 
 Surface and Volume Properties
  Accessible surface: 650.551  Positive charged surface: 359.053  Negative charged surface: 286.778  Volume: 369
  Hydrophobic surface: 475.16  Hydrophilic surface: 175.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01826263
IBS-ZINC02295782