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


ENAMINE-ZINC05443843

 MMsINC code: MMs01613477
Type: Neutral
Formula: C22H29NO3
SMILES:   O1CCOc2c1cc(cc2)CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H29NO3/c1-14(22-11-16-6-17(12-22)8-18(7-16)13-22)23-21(24)10-15-2-3-19-20(9-15)26-5-4-25-19/h2-3,9,14,16-18H,4-8,10-13H2,1H3,(H,23,24)/t14-,16-,17+,18-,22-/m0/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)=94.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -5.88701  SlogP: 3.72137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596331  Sterimol/B1: 1.98381  Sterimol/B2: 3.50494  Sterimol/B3: 4.13381
  Sterimol/B4: 6.54248  Sterimol/L: 18.4244 
 
 Surface and Volume Properties
  Accessible surface: 609.699  Positive charged surface: 470.67  Negative charged surface: 139.029  Volume: 352.5
  Hydrophobic surface: 545.443  Hydrophilic surface: 64.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.