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


ASINEX-ZINC04859048

MMsINC code: MMs00386385

Type: Neutral
Formula: C20H17N3O3
SMILES:   O1CCOc2c1cc(cc2)-c1nnc(Nc2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C20H17N3O3/c1-13(24)14-2-5-16(6-3-14)21-20-9-7-17(22-23-20)15-4-8-18-19(12-15)26-11-10-25-18/h2-9,12H,10-11H2,1H3,(H,21,23)

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)=123.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.00819  SlogP: 3.861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185118  Sterimol/B1: 2.14753  Sterimol/B2: 2.55035  Sterimol/B3: 3.76717
  Sterimol/B4: 8.60034  Sterimol/L: 18.7379 
 
 Surface and Volume Properties
  Accessible surface: 607.614  Positive charged surface: 369.682  Negative charged surface: 233.699  Volume: 322.25
  Hydrophobic surface: 490.301  Hydrophilic surface: 117.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.