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


ASINEX-ZINC02057917

 MMsINC code: MMs00261641
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCCC
InChI:   InChI=1/C21H22ClN3O3/c1-2-3-4-7-12-25-16-9-6-5-8-15(16)19(26)18(21(25)28)20(27)24-17-11-10-14(22)13-23-17/h5-6,8-11,13,26H,2-4,7,12H2,1H3,(H,23,24,27)

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)=80.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.65135  SlogP: 4.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374701  Sterimol/B1: 2.19165  Sterimol/B2: 2.65852  Sterimol/B3: 4.28139
  Sterimol/B4: 9.93816  Sterimol/L: 20.3385 
 
 Surface and Volume Properties
  Accessible surface: 674.672  Positive charged surface: 401.159  Negative charged surface: 273.513  Volume: 370.375
  Hydrophobic surface: 531.536  Hydrophilic surface: 143.136
 
 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.