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


ASINEX-ZINC00794075

 MMsINC code: MMs00166058
Type: Neutral
Formula: C23H19N3O3
SMILES:   OC=1c2c(N(Cc3ccccc3)C(=O)C=1C(=O)Nc1ncccc1C)cccc2
InChI:   InChI=1/C23H19N3O3/c1-15-8-7-13-24-21(15)25-22(28)19-20(27)17-11-5-6-12-18(17)26(23(19)29)14-16-9-3-2-4-10-16/h2-13,27H,14H2,1H3,(H,24,25,28)

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)=104.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -4.77079  SlogP: 4.11102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780287  Sterimol/B1: 2.30778  Sterimol/B2: 5.02595  Sterimol/B3: 5.1668
  Sterimol/B4: 7.21433  Sterimol/L: 16.775 
 
 Surface and Volume Properties
  Accessible surface: 641.105  Positive charged surface: 378.724  Negative charged surface: 262.382  Volume: 362.625
  Hydrophobic surface: 534.325  Hydrophilic surface: 106.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.