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


ASINEX-ZINC00072716

MMsINC code: MMs00069363

Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C20H26N2O2/c1-17-7-9-18(10-8-17)22-13-11-21(12-14-22)15-19(23)16-24-20-5-3-2-4-6-20/h2-10,19,23H,11-16H2,1H3/t19-/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)=163.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.47512  SlogP: 2.55692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269878  Sterimol/B1: 3.05793  Sterimol/B2: 3.16891  Sterimol/B3: 3.70846
  Sterimol/B4: 5.11907  Sterimol/L: 21.4059 
 
 Surface and Volume Properties
  Accessible surface: 634.587  Positive charged surface: 432.011  Negative charged surface: 202.576  Volume: 338.625
  Hydrophobic surface: 573.305  Hydrophilic surface: 61.282
 
 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


MMs00069364
ASINEX-ZINC00072716