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


ASINEX-ZINC01366581

 MMsINC code: MMs00249096
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2cc(C)c(cc2NC1=O)C)C(=O)CC
InChI:   InChI=1/C23H24N2O4/c1-4-22(26)25(11-16-5-6-20-21(9-16)29-13-28-20)12-18-10-17-7-14(2)15(3)8-19(17)24-23(18)27/h5-10H,4,11-13H2,1-3H3,(H,24,27)

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)=87.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.17133  SlogP: 4.07284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451343  Sterimol/B1: 2.23806  Sterimol/B2: 2.98259  Sterimol/B3: 3.85708
  Sterimol/B4: 9.56301  Sterimol/L: 19.0407 
 
 Surface and Volume Properties
  Accessible surface: 657.073  Positive charged surface: 436.893  Negative charged surface: 220.181  Volume: 377.375
  Hydrophobic surface: 507.503  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.