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


ASINEX-ZINC00237757

 MMsINC code: MMs00096249
Type: Neutral
Formula: C16H16N2O
SMILES:   OC(c1c2c(ccc1)cccc2)c1nccn1CC
InChI:   InChI=1/C16H16N2O/c1-2-18-11-10-17-16(18)15(19)14-9-5-7-12-6-3-4-8-13(12)14/h3-11,15,19H,2H2,1H3/t15-/m0/s1

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)=67.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.317 g/mol  logS: -3.45894  SlogP: 3.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156839  Sterimol/B1: 2.10929  Sterimol/B2: 4.24784  Sterimol/B3: 5.68627
  Sterimol/B4: 6.139  Sterimol/L: 12.9383 
 
 Surface and Volume Properties
  Accessible surface: 469.547  Positive charged surface: 294.862  Negative charged surface: 167.979  Volume: 254.75
  Hydrophobic surface: 399.692  Hydrophilic surface: 69.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.