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


ASINEX-ZINC00671616

 MMsINC code: MMs00147629
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)c1cc(ccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C22H26N2O2/c1-15-7-5-9-17(13-15)21(25)23-19-11-3-4-12-20(19)24-22(26)18-10-6-8-16(2)14-18/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)/t19-,20+

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)=71.8027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.37524  SlogP: 3.77444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818978  Sterimol/B1: 2.44856  Sterimol/B2: 3.11132  Sterimol/B3: 5.2053
  Sterimol/B4: 9.35021  Sterimol/L: 17.4865 
 
 Surface and Volume Properties
  Accessible surface: 646.252  Positive charged surface: 391.888  Negative charged surface: 254.364  Volume: 360.625
  Hydrophobic surface: 589.124  Hydrophilic surface: 57.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.