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


ASINEX-ZINC01438249

 MMsINC code: MMs00254644
Type: Tautomer
Formula: C24H20N2O4
SMILES:   Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,21,27-28H,14H2,1H3/b22-20-/t21-/m0/s1

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)=104.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.48433  SlogP: 4.07942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173654  Sterimol/B1: 3.14186  Sterimol/B2: 4.34745  Sterimol/B3: 4.91917
  Sterimol/B4: 7.32977  Sterimol/L: 15.0655 
 
 Surface and Volume Properties
  Accessible surface: 576.772  Positive charged surface: 369.168  Negative charged surface: 207.604  Volume: 374.75
  Hydrophobic surface: 400.992  Hydrophilic surface: 175.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00254643
ASINEX-ZINC01438249