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


ENAMINE-ZINC04580714

 MMsINC code: MMs01548933
Type: Neutral
Formula: C23H23N3O5
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NCC(=O)Nc2cccc(C)c2C)=O)c1C
InChI:   InChI=1/C23H23N3O5/c1-14-8-7-11-18(15(14)2)25-19(27)12-24-20(28)13-30-23(29)21-16(3)31-26-22(21)17-9-5-4-6-10-17/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,27)

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)=126.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.92492  SlogP: 3.17856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360545  Sterimol/B1: 3.71154  Sterimol/B2: 4.51482  Sterimol/B3: 6.0419
  Sterimol/B4: 6.43112  Sterimol/L: 21.1674 
 
 Surface and Volume Properties
  Accessible surface: 734.927  Positive charged surface: 409.939  Negative charged surface: 324.989  Volume: 397.875
  Hydrophobic surface: 586.166  Hydrophilic surface: 148.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.