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


ASINEX-ZINC00853030

 MMsINC code: MMs00193395
Type: Neutral
Formula: C21H14N2O4
SMILES:   Oc1ccccc1NC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccccc1
InChI:   InChI=1/C21H14N2O4/c24-18-9-5-4-8-17(18)22-19(25)13-10-11-15-16(12-13)21(27)23(20(15)26)14-6-2-1-3-7-14/h1-12,24H,(H,22,25)

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)=115.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.353 g/mol  logS: -5.36663  SlogP: 3.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878371  Sterimol/B1: 2.80166  Sterimol/B2: 2.86918  Sterimol/B3: 3.65364
  Sterimol/B4: 5.09368  Sterimol/L: 20.1295 
 
 Surface and Volume Properties
  Accessible surface: 594.723  Positive charged surface: 309.196  Negative charged surface: 285.527  Volume: 323.25
  Hydrophobic surface: 443.248  Hydrophilic surface: 151.475
 
 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.