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


ENAMINE-ZINC02664722

 MMsINC code: MMs01284515
Type: Neutral
Formula: C17H20N2O3
SMILES:   O=C1N(CC(=O)c2cc(n(C)c2C)C)C(=O)C2C1CC=CC2
InChI:   InChI=1/C17H20N2O3/c1-10-8-14(11(2)18(10)3)15(20)9-19-16(21)12-6-4-5-7-13(12)17(19)22/h4-5,8,12-13H,6-7,9H2,1-3H3/t12-,13+

Download   format file 
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)=33.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -1.18799  SlogP: 2.13504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578228  Sterimol/B1: 2.41897  Sterimol/B2: 3.37592  Sterimol/B3: 4.62517
  Sterimol/B4: 6.57678  Sterimol/L: 15.8653 
 
 Surface and Volume Properties
  Accessible surface: 541.91  Positive charged surface: 354.941  Negative charged surface: 186.969  Volume: 291.875
  Hydrophobic surface: 413.099  Hydrophilic surface: 128.811
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.