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


ASINEX-ZINC00265067

 MMsINC code: MMs00102756
Type: Neutral
Formula: C19H20N2O
SMILES:   Oc1ccccc1-c1n[nH]c(c1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H20N2O/c1-19(2,3)14-10-8-13(9-11-14)16-12-17(21-20-16)15-6-4-5-7-18(15)22/h4-12,22H,1-3H3,(H,20,21)

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)=92.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -6.26891  SlogP: 4.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235019  Sterimol/B1: 2.3658  Sterimol/B2: 3.91701  Sterimol/B3: 4.84038
  Sterimol/B4: 4.88195  Sterimol/L: 17.4073 
 
 Surface and Volume Properties
  Accessible surface: 549.456  Positive charged surface: 326.132  Negative charged surface: 223.324  Volume: 302.625
  Hydrophobic surface: 401.532  Hydrophilic surface: 147.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.