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


ASINEX-ZINC00221138

 MMsINC code: MMs00093850
Type: Neutral
Formula: C17H26N2O
SMILES:   O1CCCC1CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H26N2O/c1-2-5-15(6-3-1)14-19-10-8-16(9-11-19)18-13-17-7-4-12-20-17/h1-3,5-6,16-18H,4,7-14H2/t17-/m1/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)=47.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.27067  SlogP: 2.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721716  Sterimol/B1: 2.39996  Sterimol/B2: 3.39025  Sterimol/B3: 3.85057
  Sterimol/B4: 6.99677  Sterimol/L: 16.227 
 
 Surface and Volume Properties
  Accessible surface: 562.818  Positive charged surface: 433.639  Negative charged surface: 129.179  Volume: 296.375
  Hydrophobic surface: 535.233  Hydrophilic surface: 27.585
 
 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


MMs00093851
ASINEX-ZINC00221138