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


ASINEX-ZINC04884845

 MMsINC code: MMs00393839
Type: Neutral
Formula: C20H26N2O5
SMILES:   O(C)c1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(CC)C(OCC)=O
InChI:   InChI=1/C20H26N2O5/c1-5-20(19(25)27-7-3)15-14(17(23)22(6-2)18(15)24)16(21-20)12-8-10-13(26-4)11-9-12/h8-11,14-16,21H,5-7H2,1-4H3/t14-,15+,16-,20+/m0/s1

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)=99.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.03186  SlogP: 1.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190692  Sterimol/B1: 2.5182  Sterimol/B2: 3.105  Sterimol/B3: 6.94825
  Sterimol/B4: 7.86766  Sterimol/L: 16.5683 
 
 Surface and Volume Properties
  Accessible surface: 616.931  Positive charged surface: 436.271  Negative charged surface: 180.66  Volume: 355.625
  Hydrophobic surface: 467.38  Hydrophilic surface: 149.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.