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


IBS-ZINC04122135

 MMsINC code: MMs01881170
Type: Ionized
Formula: C22H26NO3+
SMILES:   O1CCOc2c1cc(cc2)C(=O)CC[NH+]1CC(C(C1)C)c1ccccc1
InChI:   InChI=1/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3/p+1/t16-,19-/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)=87.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -3.95112  SlogP: 2.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325969  Sterimol/B1: 2.0493  Sterimol/B2: 3.30944  Sterimol/B3: 3.93878
  Sterimol/B4: 6.88414  Sterimol/L: 20.7545 
 
 Surface and Volume Properties
  Accessible surface: 649.345  Positive charged surface: 457.974  Negative charged surface: 191.371  Volume: 359.5
  Hydrophobic surface: 557.217  Hydrophilic surface: 92.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01881169
IBS-ZINC04122135