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


CHEMBRIDGE-ZINC01210754

 MMsINC code: MMs00688428
Type: Neutral
Formula: C23H19N3O5
SMILES:   o1cccc1C(=O)Nc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/t19-/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)=94.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.36768  SlogP: 3.43887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200635  Sterimol/B1: 3.34518  Sterimol/B2: 3.74257  Sterimol/B3: 7.37751
  Sterimol/B4: 9.26795  Sterimol/L: 15.9258 
 
 Surface and Volume Properties
  Accessible surface: 690.344  Positive charged surface: 364.433  Negative charged surface: 322.3  Volume: 379.375
  Hydrophobic surface: 502.355  Hydrophilic surface: 187.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00688429
CHEMBRIDGE-ZINC01210754