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


IBS-ZINC02357130

 MMsINC code: MMs01842127
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCCO
InChI:   InChI=1/C22H22ClN3O3/c1-26-14-15(16-7-3-5-10-20(16)26)13-19(22(29)24-11-6-12-27)25-21(28)17-8-2-4-9-18(17)23/h2-5,7-10,13-14,27H,6,11-12H2,1H3,(H,24,29)(H,25,28)/b19-13-

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)=120.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -4.96028  SlogP: 3.4604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339374  Sterimol/B1: 3.20116  Sterimol/B2: 3.82771  Sterimol/B3: 6.44211
  Sterimol/B4: 8.68032  Sterimol/L: 16.9672 
 
 Surface and Volume Properties
  Accessible surface: 675.317  Positive charged surface: 399.288  Negative charged surface: 270.649  Volume: 386.75
  Hydrophobic surface: 553.575  Hydrophilic surface: 121.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.