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


CHEMDIV-ZINC06893169

 MMsINC code: MMs01054778
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1Cc2c(onc2C(=O)N(CC)c2cc(ccc2)C)-c2cc(ccc12)C
InChI:   InChI=1/C21H20N2O3/c1-4-23(15-7-5-6-13(2)10-15)21(24)19-17-12-25-18-9-8-14(3)11-16(18)20(17)26-22-19/h5-11H,4,12H2,1-3H3

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)=144.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.89116  SlogP: 4.78394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197072  Sterimol/B1: 2.23821  Sterimol/B2: 2.5335  Sterimol/B3: 3.40763
  Sterimol/B4: 7.72784  Sterimol/L: 18.3916 
 
 Surface and Volume Properties
  Accessible surface: 600.409  Positive charged surface: 379.799  Negative charged surface: 220.61  Volume: 336
  Hydrophobic surface: 529.762  Hydrophilic surface: 70.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.