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


ENAMINE-ZINC06790136

MMsINC code: MMs01699299

Type: Neutral
Formula: C18H22N2O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NC2CCC(CC2)C)c1C
InChI:   InChI=1/C18H22N2O2/c1-12-8-10-15(11-9-12)19-18(21)16-13(2)22-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3,(H,19,21)/t12-,15-

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)=56.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -4.87229  SlogP: 3.95852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533964  Sterimol/B1: 2.39149  Sterimol/B2: 3.22625  Sterimol/B3: 3.61443
  Sterimol/B4: 9.83585  Sterimol/L: 15.427 
 
 Surface and Volume Properties
  Accessible surface: 545.169  Positive charged surface: 328.091  Negative charged surface: 217.078  Volume: 301.75
  Hydrophobic surface: 462.837  Hydrophilic surface: 82.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.