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


PUBCHEM-ZINC05761388

 MMsINC code: MMs03374656
Type: Neutral
Formula: C21H24N2O2
SMILES:   o1nc(c2c1cccc2)C(C(C)C)C(=O)NC(C)(C)c1ccccc1
InChI:   InChI=1/C21H24N2O2/c1-14(2)18(19-16-12-8-9-13-17(16)25-23-19)20(24)22-21(3,4)15-10-6-5-7-11-15/h5-14,18H,1-4H3,(H,22,24)/t18-/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)=99.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -5.89296  SlogP: 4.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14203  Sterimol/B1: 2.49371  Sterimol/B2: 3.99187  Sterimol/B3: 4.24041
  Sterimol/B4: 7.33699  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 596.254  Positive charged surface: 335.753  Negative charged surface: 257.511  Volume: 342.875
  Hydrophobic surface: 506.751  Hydrophilic surface: 89.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.