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


PUBCHEM-ZINC04157874

 MMsINC code: MMs03094833
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC(C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H26FN3O/c1-15(2)9-10-24-21(27)13-19(17-7-4-8-18(23)12-17)20-14-25-22-16(3)6-5-11-26(20)22/h4-8,11-12,14-15,19H,9-10,13H2,1-3H3,(H,24,27)/t19-/m1/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)=62.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.37197  SlogP: 4.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797152  Sterimol/B1: 2.4637  Sterimol/B2: 3.45901  Sterimol/B3: 5.61205
  Sterimol/B4: 8.5711  Sterimol/L: 19.1274 
 
 Surface and Volume Properties
  Accessible surface: 666.097  Positive charged surface: 427.633  Negative charged surface: 238.464  Volume: 370.75
  Hydrophobic surface: 575.288  Hydrophilic surface: 90.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.