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


IBS-ZINC01479790

 MMsINC code: MMs01770937
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C24H20N2O4/c1-30-19-11-5-10-18(13-19)22(27)20-21(17-8-3-2-4-9-17)26(24(29)23(20)28)15-16-7-6-12-25-14-16/h2-14,21,27H,15H2,1H3/b22-20-/t21-/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)=109.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.42274  SlogP: 4.074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.287119  Sterimol/B1: 2.49606  Sterimol/B2: 5.01306  Sterimol/B3: 5.35048
  Sterimol/B4: 9.00948  Sterimol/L: 14.1201 
 
 Surface and Volume Properties
  Accessible surface: 613.954  Positive charged surface: 388.2  Negative charged surface: 225.754  Volume: 376.5
  Hydrophobic surface: 480.691  Hydrophilic surface: 133.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01770935
IBS-ZINC01479790