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


ENAMINE-ZINC03244171

 MMsINC code: MMs01326578
Type: Neutral
Formula: C25H22N2O5
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C25H22N2O5/c1-17(28)20-13-8-14-21(15-20)27-25(31)23(18-9-4-2-5-10-18)32-22(29)16-26-24(30)19-11-6-3-7-12-19/h2-15,23H,16H2,1H3,(H,26,30)(H,27,31)/t23-/m1/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)=121.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -6.01578  SlogP: 3.6377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755938  Sterimol/B1: 2.27693  Sterimol/B2: 3.60163  Sterimol/B3: 5.95449
  Sterimol/B4: 9.27251  Sterimol/L: 21.4731 
 
 Surface and Volume Properties
  Accessible surface: 759.724  Positive charged surface: 418.519  Negative charged surface: 341.205  Volume: 409.25
  Hydrophobic surface: 603.332  Hydrophilic surface: 156.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.