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


PUBCHEM-ZINC06300036

 MMsINC code: MMs03664449
Type: Neutral
Formula: C22H17N3O2
SMILES:   O1C(C1(n1nnc2c1cccc2)C(=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H17N3O2/c1-15-11-13-16(14-12-15)20(26)22(21(27-22)17-7-3-2-4-8-17)25-19-10-6-5-9-18(19)23-24-25/h2-14,21H,1H3/t21-,22+/m1/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)=89.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.73918  SlogP: 4.45392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193452  Sterimol/B1: 3.62974  Sterimol/B2: 3.63293  Sterimol/B3: 4.65022
  Sterimol/B4: 9.59276  Sterimol/L: 14.0842 
 
 Surface and Volume Properties
  Accessible surface: 596.284  Positive charged surface: 310.056  Negative charged surface: 286.228  Volume: 343.75
  Hydrophobic surface: 526.457  Hydrophilic surface: 69.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.