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


ENAMINE-ZINC02214633

 MMsINC code: MMs01248615
Type: Ionized
Formula: C25H19N2O4-
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C25H20N2O4/c1-15-11-12-22(16(2)13-15)27-23(28)18-8-4-3-7-17(18)20(24(27)29)14-26-21-10-6-5-9-19(21)25(30)31/h3-14,26H,1-2H3,(H,30,31)/p-1/b20-14+

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)=107.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -6.49579  SlogP: 3.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662899  Sterimol/B1: 3.40329  Sterimol/B2: 4.17949  Sterimol/B3: 5.16828
  Sterimol/B4: 9.03175  Sterimol/L: 18.0179 
 
 Surface and Volume Properties
  Accessible surface: 658.692  Positive charged surface: 339.961  Negative charged surface: 318.731  Volume: 390.625
  Hydrophobic surface: 545.217  Hydrophilic surface: 113.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01248613
ENAMINE-ZINC02214633