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


IBS-ZINC05532646

 MMsINC code: MMs01955190
Type: Neutral
Formula: C20H21N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)NC(C)(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2/c1-13-9-11-14(12-10-13)17-21-19(25-23-17)16-8-6-5-7-15(16)18(24)22-20(2,3)4/h5-12H,1-4H3,(H,22,24)

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)=103.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -7.63925  SlogP: 4.24032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554194  Sterimol/B1: 3.18236  Sterimol/B2: 4.04704  Sterimol/B3: 4.14251
  Sterimol/B4: 7.91984  Sterimol/L: 16.8096 
 
 Surface and Volume Properties
  Accessible surface: 615.522  Positive charged surface: 366.031  Negative charged surface: 249.491  Volume: 335.375
  Hydrophobic surface: 513.25  Hydrophilic surface: 102.272
 
 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.