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


CHEMBRIDGE-ZINC01189922

MMsINC code: MMs00684480

Type: Ionized
Formula: C24H20N3O4-
SMILES:   O(C)c1ccc(NC(=O)\C(=C/c2cc(n(c2C)-c2ccc(cc2)C(=O)[O-])C)\C#N
)cc1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(16(2)27(15)21-8-4-17(5-9-21)24(29)30)13-19(14-25)23(28)26-20-6-10-22(31-3)11-7-20/h4-13H,1-3H3,(H,26,28)(H,29,30)/p-1/b19-13-

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)=91.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.441 g/mol  logS: -5.31575  SlogP: 3.01192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240892  Sterimol/B1: 2.33131  Sterimol/B2: 6.87735  Sterimol/B3: 7.30605
  Sterimol/B4: 7.45559  Sterimol/L: 15.1748 
 
 Surface and Volume Properties
  Accessible surface: 679.755  Positive charged surface: 374.16  Negative charged surface: 305.596  Volume: 398.125
  Hydrophobic surface: 468.83  Hydrophilic surface: 210.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00684479
CHEMBRIDGE-ZINC01189922