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


PUBCHEM-ZINC02525943

 MMsINC code: MMs02893575
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CC)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H23NO2/c1-5-14-6-11-19-17(12-14)18(21(24)25)13-20(23-19)15-7-9-16(10-8-15)22(2,3)4/h6-13H,5H2,1-4H3,(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)=101.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -7.34672  SlogP: 5.45987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273902  Sterimol/B1: 2.68778  Sterimol/B2: 3.72798  Sterimol/B3: 4.55526
  Sterimol/B4: 6.96845  Sterimol/L: 18.4111 
 
 Surface and Volume Properties
  Accessible surface: 611.887  Positive charged surface: 366.392  Negative charged surface: 232.816  Volume: 341.25
  Hydrophobic surface: 429.465  Hydrophilic surface: 182.422
 
 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


MMs02893576
PUBCHEM-ZINC02525943