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


ASINEX-ZINC00811807

 MMsINC code: MMs00175683
Type: Neutral
Formula: C24H22N2O4
SMILES:   o1c(cc(C(=O)NC(Cc2c3c([nH]c2)cccc3)C(OC)=O)c1C)-c1ccccc1
InChI:   InChI=1/C24H22N2O4/c1-15-19(13-22(30-15)16-8-4-3-5-9-16)23(27)26-21(24(28)29-2)12-17-14-25-20-11-7-6-10-18(17)20/h3-11,13-14,21,25H,12H2,1-2H3,(H,26,27)/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)=80.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -6.36567  SlogP: 4.25039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167993  Sterimol/B1: 2.10765  Sterimol/B2: 5.14387  Sterimol/B3: 8.00448
  Sterimol/B4: 8.09145  Sterimol/L: 17.3816 
 
 Surface and Volume Properties
  Accessible surface: 708.059  Positive charged surface: 423.546  Negative charged surface: 280.22  Volume: 391.875
  Hydrophobic surface: 609.381  Hydrophilic surface: 98.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.