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


ASINEX-ZINC01359247

 MMsINC code: MMs00245484
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)CC
InChI:   InChI=1/C22H22N2O4/c1-3-21(25)24(11-15-5-7-19-20(9-15)28-13-27-19)12-17-10-16-8-14(2)4-6-18(16)23-22(17)26/h4-10H,3,11-13H2,1-2H3,(H,23,26)

Download   format file 
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)=77.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.69741  SlogP: 3.76442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481281  Sterimol/B1: 2.23511  Sterimol/B2: 2.92557  Sterimol/B3: 3.8796
  Sterimol/B4: 9.55643  Sterimol/L: 18.1903 
 
 Surface and Volume Properties
  Accessible surface: 634.773  Positive charged surface: 420.517  Negative charged surface: 214.256  Volume: 360.25
  Hydrophobic surface: 485.203  Hydrophilic surface: 149.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.