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


PUBCHEM-ZINC02990430

 MMsINC code: MMs02975998
Type: Ionized
Formula: C23H19N2O4-
SMILES:   O=C(N\C(=C/c1c2c(ccc1)cccc2)\C(=O)NCCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C23H20N2O4/c26-21(27)13-14-24-23(29)20(25-22(28)17-8-2-1-3-9-17)15-18-11-6-10-16-7-4-5-12-19(16)18/h1-12,15H,13-14H2,(H,24,29)(H,25,28)(H,26,27)/p-1/b20-15+

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)=79.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -6.05894  SlogP: 1.8669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159534  Sterimol/B1: 2.6329  Sterimol/B2: 4.50202  Sterimol/B3: 5.56208
  Sterimol/B4: 9.71493  Sterimol/L: 16.8535 
 
 Surface and Volume Properties
  Accessible surface: 662.729  Positive charged surface: 355.579  Negative charged surface: 300.577  Volume: 372
  Hydrophobic surface: 512.247  Hydrophilic surface: 150.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02975997
PUBCHEM-ZINC02990430