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


ASINEX-ZINC01358614

 MMsINC code: MMs00245257
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)cc(cc2)C)C(=O)C
InChI:   InChI=1/C21H20N2O4/c1-13-3-5-16-9-17(21(25)22-18(16)7-13)11-23(14(2)24)10-15-4-6-19-20(8-15)27-12-26-19/h3-9H,10-12H2,1-2H3,(H,22,25)

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)=78.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.49564  SlogP: 3.37432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464249  Sterimol/B1: 2.91634  Sterimol/B2: 3.23149  Sterimol/B3: 3.75012
  Sterimol/B4: 6.61074  Sterimol/L: 18.4249 
 
 Surface and Volume Properties
  Accessible surface: 608.957  Positive charged surface: 385.085  Negative charged surface: 223.872  Volume: 339.5
  Hydrophobic surface: 455.552  Hydrophilic surface: 153.405
 
 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.