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


ENAMINE-ZINC06508889

 MMsINC code: MMs01665237
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(C(=O)C1CCCN(C1)Cc1c2c([nH]c1C)cccc2)CC
InChI:   InChI=1/C18H24N2O2/c1-3-22-18(21)14-7-6-10-20(11-14)12-16-13(2)19-17-9-5-4-8-15(16)17/h4-5,8-9,14,19H,3,6-7,10-12H2,1-2H3/t14-/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)=47.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.90386  SlogP: 3.51782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715844  Sterimol/B1: 3.07308  Sterimol/B2: 4.1008  Sterimol/B3: 4.65561
  Sterimol/B4: 5.92223  Sterimol/L: 17.3156 
 
 Surface and Volume Properties
  Accessible surface: 572.992  Positive charged surface: 402.708  Negative charged surface: 166.178  Volume: 307.25
  Hydrophobic surface: 484.025  Hydrophilic surface: 88.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01665238
ENAMINE-ZINC06508889