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


ASINEX-ZINC02063831

 MMsINC code: MMs00262298
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH2+]CCc1ccccc1
InChI:   InChI=1/C18H23NO3/c1-20-16-10-9-15(17(21-2)18(16)22-3)13-19-12-11-14-7-5-4-6-8-14/h4-10,19H,11-13H2,1-3H3/p+1

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)=77.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.0815  SlogP: 2.28487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541658  Sterimol/B1: 3.39548  Sterimol/B2: 3.47178  Sterimol/B3: 3.5694
  Sterimol/B4: 5.86011  Sterimol/L: 18.8827 
 
 Surface and Volume Properties
  Accessible surface: 602.493  Positive charged surface: 465.4  Negative charged surface: 137.093  Volume: 318.25
  Hydrophobic surface: 566.952  Hydrophilic surface: 35.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00262297
ASINEX-ZINC02063831