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


ASINEX-ZINC00469619

 MMsINC code: MMs00136270
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1ccc(OC(C(=O)Nc2ccncc2)(C)C)cc1
InChI:   InChI=1/C15H15ClN2O2/c1-15(2,20-13-5-3-11(16)4-6-13)14(19)18-12-7-9-17-10-8-12/h3-10H,1-2H3,(H,17,18,19)

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)=121.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -3.56226  SlogP: 3.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100029  Sterimol/B1: 1.98853  Sterimol/B2: 3.50744  Sterimol/B3: 4.61664
  Sterimol/B4: 7.61074  Sterimol/L: 13.9823 
 
 Surface and Volume Properties
  Accessible surface: 503.914  Positive charged surface: 283.54  Negative charged surface: 220.375  Volume: 266.625
  Hydrophobic surface: 425.607  Hydrophilic surface: 78.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.