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


IBS-ZINC05323201

 MMsINC code: MMs01938979
Type: Neutral
Formula: C22H29ClN2O4
SMILES:   Clc1cc2c(OC(=O)C(CC(=O)NC3CC(NC(C3)(C)C)(C)C)=C2C)cc1OC
InChI:   InChI=1/C22H29ClN2O4/c1-12-14-7-16(23)18(28-6)9-17(14)29-20(27)15(12)8-19(26)24-13-10-21(2,3)25-22(4,5)11-13/h7,9,13,25H,8,10-11H2,1-6H3,(H,24,26)

Download   format file 
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)=94.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.937 g/mol  logS: -5.57831  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724841  Sterimol/B1: 2.083  Sterimol/B2: 4.17981  Sterimol/B3: 4.35439
  Sterimol/B4: 7.8166  Sterimol/L: 19.2177 
 
 Surface and Volume Properties
  Accessible surface: 692.98  Positive charged surface: 443.2  Negative charged surface: 249.78  Volume: 396.25
  Hydrophobic surface: 528.07  Hydrophilic surface: 164.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01938980
IBS-ZINC05323201