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


PUBCHEM-ZINC03756477

 MMsINC code: MMs03071172
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H23NO2/c1-13-10-14(2)20-17(11-13)18(21(24)25)12-19(23-20)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3,(H,24,25)

Download   format file 
Drug Similarity  |  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)=105.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -6.99197  SlogP: 5.51434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247575  Sterimol/B1: 3.62381  Sterimol/B2: 3.62468  Sterimol/B3: 4.92953
  Sterimol/B4: 6.87499  Sterimol/L: 17.2802 
 
 Surface and Volume Properties
  Accessible surface: 606.397  Positive charged surface: 356.945  Negative charged surface: 238.268  Volume: 343.875
  Hydrophobic surface: 449.891  Hydrophilic surface: 156.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03071173
PUBCHEM-ZINC03756477