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


IBS-ZINC05532804

 MMsINC code: MMs01955217
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O3/c1-12(2)20-18(23)15-6-4-5-7-16(15)19-21-17(22-25-19)13-8-10-14(24-3)11-9-13/h4-12H,1-3H3,(H,20,23)

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)=93.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -6.8885  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250056  Sterimol/B1: 2.28129  Sterimol/B2: 2.52805  Sterimol/B3: 4.80161
  Sterimol/B4: 9.17857  Sterimol/L: 18.2628 
 
 Surface and Volume Properties
  Accessible surface: 619.308  Positive charged surface: 394.651  Negative charged surface: 224.656  Volume: 324.25
  Hydrophobic surface: 494.906  Hydrophilic surface: 124.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.