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


ASINEX-ZINC04907095

 MMsINC code: MMs00401990
Type: Neutral
Formula: C22H22N2O4
SMILES:   OC(=O)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/C=C/c1ccccc1
InChI:   InChI=1/C22H22N2O4/c25-20(26)15-8-16-23-22(28)19(14-7-11-17-9-3-1-4-10-17)24-21(27)18-12-5-2-6-13-18/h1-7,9-14H,8,15-16H2,(H,23,28)(H,24,27)(H,25,26)/b11-7+,19-14-

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)=94.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.94165  SlogP: 2.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029343  Sterimol/B1: 3.1967  Sterimol/B2: 3.4006  Sterimol/B3: 3.48464
  Sterimol/B4: 11.86  Sterimol/L: 18.5328 
 
 Surface and Volume Properties
  Accessible surface: 706.204  Positive charged surface: 391.178  Negative charged surface: 315.026  Volume: 368.75
  Hydrophobic surface: 538.617  Hydrophilic surface: 167.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs00401991
ASINEX-ZINC04907095