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


CHEMBLOCK-ZINC01102402

 MMsINC code: MMs00516430
Type: Neutral
Formula: C25H20N2O4
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(C1=O)c1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C25H20N2O4/c1-16(28)26-19-12-14-20(15-13-19)27-22(17-8-4-2-5-9-17)21(24(30)25(27)31)23(29)18-10-6-3-7-11-18/h2-15,22,30H,1H3,(H,26,28)/t22-/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)=121.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.89591  SlogP: 4.5234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165635  Sterimol/B1: 3.29364  Sterimol/B2: 3.59425  Sterimol/B3: 6.76634
  Sterimol/B4: 7.61134  Sterimol/L: 18.4527 
 
 Surface and Volume Properties
  Accessible surface: 659.961  Positive charged surface: 360.502  Negative charged surface: 299.459  Volume: 387.625
  Hydrophobic surface: 508.197  Hydrophilic surface: 151.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00516431
CHEMBLOCK-ZINC01102402


MMs00516433
CHEMBLOCK-ZINC01102402


MMs00516432
CHEMBLOCK-ZINC01102402