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


CHEMDIV-ZINC02752912

MMsINC code: MMs00887556

Type: Neutral
Formula: C21H21NO2
SMILES:   O(Cc1ccc(cc1)C(=O)NCCC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H21NO2/c1-2-13-22-21(23)18-9-7-16(8-10-18)15-24-20-12-11-17-5-3-4-6-19(17)14-20/h3-12,14H,2,13,15H2,1H3,(H,22,23)

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)=73.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -5.75615  SlogP: 4.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327708  Sterimol/B1: 2.79874  Sterimol/B2: 3.16459  Sterimol/B3: 4.41171
  Sterimol/B4: 4.79303  Sterimol/L: 21.4685 
 
 Surface and Volume Properties
  Accessible surface: 619.923  Positive charged surface: 367.815  Negative charged surface: 241.717  Volume: 328.875
  Hydrophobic surface: 547.496  Hydrophilic surface: 72.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.