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


CHEMDIV-ZINC06835138

 MMsINC code: MMs01045162
Type: Neutral
Formula: C16H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C16H20N2O2/c1-11-7-12(2)10-18(9-11)16(19)8-14-13-5-3-4-6-15(13)20-17-14/h3-6,11-12H,7-10H2,1-2H3/t11-,12+

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)=47.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.29013  SlogP: 2.87477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127632  Sterimol/B1: 2.30634  Sterimol/B2: 3.70939  Sterimol/B3: 5.09249
  Sterimol/B4: 7.38301  Sterimol/L: 14.1816 
 
 Surface and Volume Properties
  Accessible surface: 516.603  Positive charged surface: 333.321  Negative charged surface: 178.991  Volume: 273.625
  Hydrophobic surface: 423.193  Hydrophilic surface: 93.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.