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


ASINEX-ZINC01358869

 MMsINC code: MMs00245309
Type: Neutral
Formula: C22H23ClN4O3
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H23ClN4O3/c1-30-22(29)15-2-5-17(6-3-15)24-20(28)13-27-10-8-14(9-11-27)21-25-18-7-4-16(23)12-19(18)26-21/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,26)

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)=94.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.904 g/mol  logS: -5.10871  SlogP: 3.821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229213  Sterimol/B1: 2.59831  Sterimol/B2: 2.86238  Sterimol/B3: 3.6646
  Sterimol/B4: 7.15147  Sterimol/L: 24.1696 
 
 Surface and Volume Properties
  Accessible surface: 722.442  Positive charged surface: 461.987  Negative charged surface: 260.456  Volume: 391
  Hydrophobic surface: 606.954  Hydrophilic surface: 115.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00245310
ASINEX-ZINC01358869