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


ASINEX-ZINC04678821

 MMsINC code: MMs00359335
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc(cc1)C(C1C(=NNC1=O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C23H22N4O4/c1-12-4-6-16(7-5-12)23(30)31-17-10-8-15(9-11-17)20(18-13(2)24-26-21(18)28)19-14(3)25-27-22(19)29/h4-11,18,20H,1-3H3,(H,26,28)(H2,25,27,29)/t18-,20-/m0/s1

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)=133.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.97238  SlogP: 3.20514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061889  Sterimol/B1: 3.9582  Sterimol/B2: 4.3743  Sterimol/B3: 5.28867
  Sterimol/B4: 5.44589  Sterimol/L: 18.8419 
 
 Surface and Volume Properties
  Accessible surface: 670.854  Positive charged surface: 391.166  Negative charged surface: 279.688  Volume: 385.75
  Hydrophobic surface: 441.069  Hydrophilic surface: 229.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00359334
ASINEX-ZINC04678821