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


CHEMBLOCK-ZINC04576996

 MMsINC code: MMs00558518
Type: Neutral
Formula: C22H25ClN2O3
SMILES:   Clc1ccccc1NC(=O)CN1CCC(CC1)(C(OCC)=O)c1ccccc1
InChI:   InChI=1/C22H25ClN2O3/c1-2-28-21(27)22(17-8-4-3-5-9-17)12-14-25(15-13-22)16-20(26)24-19-11-7-6-10-18(19)23/h3-11H,2,12-16H2,1H3,(H,24,26)

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)=119.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.906 g/mol  logS: -5.0854  SlogP: 3.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114214  Sterimol/B1: 2.50581  Sterimol/B2: 2.94373  Sterimol/B3: 5.811
  Sterimol/B4: 9.20941  Sterimol/L: 17.6507 
 
 Surface and Volume Properties
  Accessible surface: 669.282  Positive charged surface: 410.079  Negative charged surface: 259.203  Volume: 380.25
  Hydrophobic surface: 600.499  Hydrophilic surface: 68.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00558519
CHEMBLOCK-ZINC04576996