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


PUBCHEM-ZINC05284907

 MMsINC code: MMs03232755
Type: Neutral
Formula: C17H19N3O2
SMILES:   Oc1ccccc1C(n1nnc2c1cccc2)C(O)C(C)C
InChI:   InChI=1/C17H19N3O2/c1-11(2)17(22)16(12-7-3-6-10-15(12)21)20-14-9-5-4-8-13(14)18-19-20/h3-11,16-17,21-22H,1-2H3/t16-,17-/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)=78.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.98483  SlogP: 2.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265654  Sterimol/B1: 2.36469  Sterimol/B2: 3.31054  Sterimol/B3: 4.96383
  Sterimol/B4: 8.38219  Sterimol/L: 13.032 
 
 Surface and Volume Properties
  Accessible surface: 514.112  Positive charged surface: 294.27  Negative charged surface: 219.842  Volume: 291.75
  Hydrophobic surface: 376.265  Hydrophilic surface: 137.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.