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


ASINEX-ZINC01367017

MMsINC code: MMs00249303

Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1cc2C=C(CN(C(=O)c3cc(ccc3)C)CCO)C(=O)Nc2cc1OC
InChI:   InChI=1/C22H24N2O5/c1-14-5-4-6-15(9-14)22(27)24(7-8-25)13-17-10-16-11-19(28-2)20(29-3)12-18(16)23-21(17)26/h4-6,9-12,25H,7-8,13H2,1-3H3,(H,23,26)

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)=134.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.4314  SlogP: 2.48242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113679  Sterimol/B1: 2.04651  Sterimol/B2: 3.14677  Sterimol/B3: 5.60465
  Sterimol/B4: 9.81941  Sterimol/L: 16.2635 
 
 Surface and Volume Properties
  Accessible surface: 661.425  Positive charged surface: 483.025  Negative charged surface: 178.4  Volume: 376.625
  Hydrophobic surface: 521.458  Hydrophilic surface: 139.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.