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


CHEMDIV-ZINC00423684

 MMsINC code: MMs00850543
Type: Neutral
Formula: C20H18N2O3
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C20H18N2O3/c1-24-17-8-4-7-15(11-17)19-12-18(21-25-19)20(23)22-10-9-14-5-2-3-6-16(14)13-22/h2-8,11-12H,9-10,13H2,1H3

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)=112.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.62162  SlogP: 3.81507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285832  Sterimol/B1: 3.12426  Sterimol/B2: 3.60744  Sterimol/B3: 3.63143
  Sterimol/B4: 6.7179  Sterimol/L: 17.5434 
 
 Surface and Volume Properties
  Accessible surface: 591.579  Positive charged surface: 371.414  Negative charged surface: 220.165  Volume: 319.125
  Hydrophobic surface: 525.147  Hydrophilic surface: 66.432
 
 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.