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


PUBCHEM-ZINC06655346

 MMsINC code: MMs03835077
Type: Neutral
Formula: C25H25N3O2
SMILES:   O1C(C1(n1nnc2c1cccc2)C(O)(CC)CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-3-23(29,4-2)25(28-22-18-12-11-17-21(22)26-27-28)24(30-25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-18,29H,3-4H2,1-2H3/t25-/m0/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)=178.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.78933  SlogP: 5.2322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.318033  Sterimol/B1: 2.33485  Sterimol/B2: 2.62897  Sterimol/B3: 6.38787
  Sterimol/B4: 9.56531  Sterimol/L: 15.0859 
 
 Surface and Volume Properties
  Accessible surface: 602.999  Positive charged surface: 355.933  Negative charged surface: 247.066  Volume: 388.625
  Hydrophobic surface: 512.671  Hydrophilic surface: 90.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.