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


IBS-ZINC02238358

 MMsINC code: MMs01812489
Type: Neutral
Formula: C22H25N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)NCCOC)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25N3O3/c1-22(2,3)16-11-9-15(10-12-16)19-24-21(28-25-19)18-8-6-5-7-17(18)20(26)23-13-14-27-4/h5-12H,13-14H2,1-4H3,(H,23,26)

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)=120.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -8.34592  SlogP: 4.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413492  Sterimol/B1: 2.97574  Sterimol/B2: 3.40397  Sterimol/B3: 4.34835
  Sterimol/B4: 9.04942  Sterimol/L: 20.0191 
 
 Surface and Volume Properties
  Accessible surface: 692.355  Positive charged surface: 465.319  Negative charged surface: 227.036  Volume: 377.75
  Hydrophobic surface: 568.656  Hydrophilic surface: 123.699
 
 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.