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


ASINEX-ZINC00078025

 MMsINC code: MMs00070564
Type: Tautomer
Formula: C19H18N2O4
SMILES:   O(C)c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C19H18N2O4/c1-12(22)16-17(14-6-3-7-15(9-14)25-2)21(19(24)18(16)23)11-13-5-4-8-20-10-13/h3-10,16-17H,11H2,1-2H3/t16-,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)=95.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -2.56054  SlogP: 2.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14222  Sterimol/B1: 3.02419  Sterimol/B2: 4.26167  Sterimol/B3: 4.38146
  Sterimol/B4: 7.84704  Sterimol/L: 12.4361 
 
 Surface and Volume Properties
  Accessible surface: 532.124  Positive charged surface: 348.199  Negative charged surface: 183.925  Volume: 313.75
  Hydrophobic surface: 392.274  Hydrophilic surface: 139.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00070562
ASINEX-ZINC00078025