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


ASINEX-ZINC04182779

 MMsINC code: MMs00315761
Type: Neutral
Formula: C19H27N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)NC1CCCC1
InChI:   InChI=1/C19H27N3O3/c23-19(20-16-3-1-2-4-16)13-22-9-7-21(8-10-22)12-15-5-6-17-18(11-15)25-14-24-17/h5-6,11,16H,1-4,7-10,12-14H2,(H,20,23)

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)=107.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -2.38665  SlogP: 1.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474476  Sterimol/B1: 2.83693  Sterimol/B2: 4.25767  Sterimol/B3: 4.32521
  Sterimol/B4: 6.73235  Sterimol/L: 18.3869 
 
 Surface and Volume Properties
  Accessible surface: 631.264  Positive charged surface: 499.289  Negative charged surface: 131.975  Volume: 342.125
  Hydrophobic surface: 532.041  Hydrophilic surface: 99.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00315762
ASINEX-ZINC04182779