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


ASINEX-ZINC04909300

 MMsINC code: MMs00402978
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1ccc(cc1)-c1n[nH]c2c1C(N(C)C2=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C20H18ClN3O3/c1-24-19(14-9-8-13(26-2)10-15(14)27-3)16-17(22-23-18(16)20(24)25)11-4-6-12(21)7-5-11/h4-10,19H,1-3H3,(H,22,23)/t19-/m1/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)=108.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.13451  SlogP: 4.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241448  Sterimol/B1: 2.37392  Sterimol/B2: 4.0267  Sterimol/B3: 6.55485
  Sterimol/B4: 9.20759  Sterimol/L: 13.2391 
 
 Surface and Volume Properties
  Accessible surface: 588.353  Positive charged surface: 375.734  Negative charged surface: 212.619  Volume: 345.5
  Hydrophobic surface: 476.554  Hydrophilic surface: 111.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.