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


PUBCHEM-ZINC03742586

 MMsINC code: MMs03067488
Type: Neutral
Formula: C22H25NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)c(ccc2)C(C)C
InChI:   InChI=1/C22H25NO2/c1-13(2)15-8-10-16(11-9-15)21-19(12-20(24)25)18-7-5-6-17(14(3)4)22(18)23-21/h5-11,13-14,23H,12H2,1-4H3,(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)=69.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -6.7961  SlogP: 5.70877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639029  Sterimol/B1: 2.63198  Sterimol/B2: 3.2204  Sterimol/B3: 4.5738
  Sterimol/B4: 7.83254  Sterimol/L: 16.1407 
 
 Surface and Volume Properties
  Accessible surface: 617.709  Positive charged surface: 389.454  Negative charged surface: 224.791  Volume: 350.125
  Hydrophobic surface: 440.529  Hydrophilic surface: 177.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03067489
PUBCHEM-ZINC03742586