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


CHEMBRIDGE-ZINC05020723

 MMsINC code: MMs00827918
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1ccccc1C(=O)N\N=C(/C)\c1ccc(NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C22H24FN3O2/c1-15(25-26-22(28)19-9-5-6-10-20(19)23)16-11-13-18(14-12-16)24-21(27)17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,24,27)(H,26,28)/b25-15-

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)=123.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -6.1959  SlogP: 4.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276154  Sterimol/B1: 1.969  Sterimol/B2: 2.77026  Sterimol/B3: 3.30346
  Sterimol/B4: 10.8173  Sterimol/L: 18.4402 
 
 Surface and Volume Properties
  Accessible surface: 662.508  Positive charged surface: 411.482  Negative charged surface: 251.027  Volume: 367
  Hydrophobic surface: 568.735  Hydrophilic surface: 93.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.