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


CHEMDIV-ZINC04563166

 MMsINC code: MMs00937208
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1ccccc1C(=O)Nc1cc2c(N=C(N3CCC(CC3)C)CC2C)cc1
InChI:   InChI=1/C23H26FN3O/c1-15-9-11-27(12-10-15)22-13-16(2)19-14-17(7-8-21(19)26-22)25-23(28)18-5-3-4-6-20(18)24/h3-8,14-16H,9-13H2,1-2H3,(H,25,28)/t16-/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)=92.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -5.6911  SlogP: 5.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284503  Sterimol/B1: 2.42704  Sterimol/B2: 2.91158  Sterimol/B3: 4.60194
  Sterimol/B4: 6.82004  Sterimol/L: 21.1424 
 
 Surface and Volume Properties
  Accessible surface: 656.393  Positive charged surface: 441.47  Negative charged surface: 214.924  Volume: 374.875
  Hydrophobic surface: 559.49  Hydrophilic surface: 96.903
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.