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


ASINEX-ZINC00778986

 MMsINC code: MMs00158891
Type: Tautomer
Formula: C20H20N2O4
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1ncccc1
InChI:   InChI=1/C20H20N2O4/c1-12-6-8-14(9-7-12)18(24)16-17(15-5-3-4-10-21-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,16-17,23H,11H2,1-2H3/t13-,16+,17+/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)=88.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.25431  SlogP: 1.81782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177008  Sterimol/B1: 2.69118  Sterimol/B2: 3.82625  Sterimol/B3: 6.1354
  Sterimol/B4: 6.24627  Sterimol/L: 15.8614 
 
 Surface and Volume Properties
  Accessible surface: 578.276  Positive charged surface: 358.191  Negative charged surface: 220.085  Volume: 332
  Hydrophobic surface: 415.157  Hydrophilic surface: 163.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00158889
ASINEX-ZINC00778986