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


ASINEX-ZINC04892276

 MMsINC code: MMs00396285
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCn1ccnc1
InChI:   InChI=1/C23H23FN4O2/c1-17-3-7-19(8-4-17)22(29)27-21(15-18-5-9-20(24)10-6-18)23(30)26-11-2-13-28-14-12-25-16-28/h3-10,12,14-16H,2,11,13H2,1H3,(H,26,30)(H,27,29)/b21-15-

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)=116.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.30609  SlogP: 3.57442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318937  Sterimol/B1: 2.42617  Sterimol/B2: 3.11154  Sterimol/B3: 4.02615
  Sterimol/B4: 9.72797  Sterimol/L: 20.8791 
 
 Surface and Volume Properties
  Accessible surface: 706.79  Positive charged surface: 441.373  Negative charged surface: 265.418  Volume: 391.25
  Hydrophobic surface: 603.915  Hydrophilic surface: 102.875
 
 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.