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


CHEMDIV-ZINC03909482

 MMsINC code: MMs00920531
Type: Neutral
Formula: C20H18N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-24-15-8-10-16-14(11-15)7-9-17-18(22-25-19(16)17)20(23)21-12-13-5-3-2-4-6-13/h2-6,8,10-11H,7,9,12H2,1H3,(H,21,23)

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)=87.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -5.07609  SlogP: 3.64514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283371  Sterimol/B1: 2.83675  Sterimol/B2: 3.58588  Sterimol/B3: 3.84
  Sterimol/B4: 5.61458  Sterimol/L: 20.3889 
 
 Surface and Volume Properties
  Accessible surface: 603.5  Positive charged surface: 392.352  Negative charged surface: 211.148  Volume: 320
  Hydrophobic surface: 512.854  Hydrophilic surface: 90.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.