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


ASINEX-ZINC01366506

 MMsINC code: MMs00249056
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)c(ccc2C)C)C(=O)C
InChI:   InChI=1/C22H22N2O4/c1-13-4-5-14(2)21-18(13)9-17(22(26)23-21)11-24(15(3)25)10-16-6-7-19-20(8-16)28-12-27-19/h4-9H,10-12H2,1-3H3,(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)=85.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.65611  SlogP: 3.68274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581844  Sterimol/B1: 2.82347  Sterimol/B2: 2.9908  Sterimol/B3: 4.661
  Sterimol/B4: 7.65543  Sterimol/L: 17.5656 
 
 Surface and Volume Properties
  Accessible surface: 609.479  Positive charged surface: 387.224  Negative charged surface: 222.255  Volume: 358.125
  Hydrophobic surface: 466.288  Hydrophilic surface: 143.191
 
 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.