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


PUBCHEM-ZINC00319587

 MMsINC code: MMs02653066
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-25-20-14-12-18(13-15-20)21(17-8-4-2-5-9-17)16-22(24)23-19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19,21H,3,6-7,10-11,16H2,1H3,(H,23,24)/t21-/m1/s1

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)=77.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.63838  SlogP: 4.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730309  Sterimol/B1: 2.792  Sterimol/B2: 3.77525  Sterimol/B3: 4.16228
  Sterimol/B4: 8.38138  Sterimol/L: 18.7811 
 
 Surface and Volume Properties
  Accessible surface: 632.895  Positive charged surface: 455.478  Negative charged surface: 177.418  Volume: 352.625
  Hydrophobic surface: 592.68  Hydrophilic surface: 40.215
 
 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.