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


CHEMDIV-ZINC06835983

 MMsINC code: MMs01045188
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(CC)c1cc(ccc1C)C
InChI:   InChI=1/C19H20N2O2/c1-4-21(17-11-13(2)9-10-14(17)3)19(22)12-16-15-7-5-6-8-18(15)23-20-16/h5-11H,4,12H2,1-3H3

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)=96.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.9179  SlogP: 4.04021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137083  Sterimol/B1: 2.10106  Sterimol/B2: 2.5321  Sterimol/B3: 5.25764
  Sterimol/B4: 8.5867  Sterimol/L: 14.5842 
 
 Surface and Volume Properties
  Accessible surface: 558.223  Positive charged surface: 317.066  Negative charged surface: 237.221  Volume: 311.75
  Hydrophobic surface: 497.599  Hydrophilic surface: 60.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.