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


IBS-ZINC04870385

 MMsINC code: MMs01903138
Type: Ionized
Formula: C22H24ClN2O4+
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1cc(OC)cc
c1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,26H,11-12H2,1-3H3/p+1/b20-18-/t19-/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)=90.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.897 g/mol  logS: -4.52077  SlogP: 2.0103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299679  Sterimol/B1: 4.42006  Sterimol/B2: 4.97936  Sterimol/B3: 6.00462
  Sterimol/B4: 7.88365  Sterimol/L: 14.5789 
 
 Surface and Volume Properties
  Accessible surface: 658.67  Positive charged surface: 432.726  Negative charged surface: 225.944  Volume: 394
  Hydrophobic surface: 477.725  Hydrophilic surface: 180.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01903131
IBS-ZINC04870385