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


IBS-ZINC02129284

MMsINC code: MMs01792267

Type: Neutral
Formula: C23H18ClN3O5
SMILES:   Clc1ccc(N2C(=O)C3C(C4N(CCC4)C34c3c(NC4=O)c(ccc3)C(O)=O)C2=O)
cc1
InChI:   InChI=1/C23H18ClN3O5/c24-11-6-8-12(9-7-11)27-19(28)16-15-5-2-10-26(15)23(17(16)20(27)29)14-4-1-3-13(21(30)31)18(14)25-22(23)32/h1,3-4,6-9,15-17H,2,5,10H2,(H,25,32)(H,30,31)/t15-,16+,17-,23-/m0/s1

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)=159.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.866 g/mol  logS: -4.95172  SlogP: 2.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118009  Sterimol/B1: 3.01161  Sterimol/B2: 3.81067  Sterimol/B3: 5.54577
  Sterimol/B4: 6.18324  Sterimol/L: 17.9972 
 
 Surface and Volume Properties
  Accessible surface: 611.864  Positive charged surface: 320.674  Negative charged surface: 291.19  Volume: 375
  Hydrophobic surface: 432.39  Hydrophilic surface: 179.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01792268
IBS-ZINC02129284