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


ASINEX-ZINC00860912

 MMsINC code: MMs00197182
Type: Tautomer
Formula: C23H18N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccccc1)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-29-18-11-5-9-16(13-18)20-19(21(26)15-7-3-2-4-8-15)22(27)23(28)25(20)17-10-6-12-24-14-17/h2-14,20,26H,1H3/b21-19+/t20-/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)=130.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.4787  SlogP: 3.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126818  Sterimol/B1: 2.33453  Sterimol/B2: 3.70992  Sterimol/B3: 4.5317
  Sterimol/B4: 11.1208  Sterimol/L: 16.1019 
 
 Surface and Volume Properties
  Accessible surface: 610.675  Positive charged surface: 392.586  Negative charged surface: 218.089  Volume: 359.75
  Hydrophobic surface: 496.796  Hydrophilic surface: 113.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00197181
ASINEX-ZINC00860912