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


ENAMINE-ZINC04864102

 MMsINC code: MMs01558705
Type: Tautomer
Formula: C18H23NO2
SMILES:   O=C1CC(C\C(=N\C(C)C)\C1C(=O)CC)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,18H,4,10-11H2,1-3H3/b19-15-/t14-,18+/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)=104.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -2.916  SlogP: 3.5778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978267  Sterimol/B1: 2.92529  Sterimol/B2: 3.69973  Sterimol/B3: 3.83935
  Sterimol/B4: 6.75328  Sterimol/L: 15.6212 
 
 Surface and Volume Properties
  Accessible surface: 529.074  Positive charged surface: 332.682  Negative charged surface: 196.393  Volume: 294.25
  Hydrophobic surface: 418.799  Hydrophilic surface: 110.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01558701
ENAMINE-ZINC04864102