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


ASINEX-ZINC04859649

 MMsINC code: MMs00386890
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1ccc(N2C(=O)\C(=C\c3ccc(N(CC)CC)cc3O)\C(=O)NC2=O)cc1
InChI:   InChI=1/C21H20ClN3O4/c1-3-24(4-2)16-8-5-13(18(26)12-16)11-17-19(27)23-21(29)25(20(17)28)15-9-6-14(22)7-10-15/h5-12,26H,3-4H2,1-2H3,(H,23,27,29)/b17-11+

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)=104.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -5.48314  SlogP: 3.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414869  Sterimol/B1: 2.46298  Sterimol/B2: 2.74104  Sterimol/B3: 4.28101
  Sterimol/B4: 7.26399  Sterimol/L: 20.2275 
 
 Surface and Volume Properties
  Accessible surface: 661.638  Positive charged surface: 377.981  Negative charged surface: 283.657  Volume: 371.625
  Hydrophobic surface: 436.917  Hydrophilic surface: 224.721
 
 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: no related molecules available.