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


ASINEX-ZINC00265119

 MMsINC code: MMs00102763
Type: Neutral
Formula: C17H16N2O
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)-c1ccccc1C)C
InChI:   InChI=1/C17H16N2O/c1-11-7-8-17(20)14(9-11)16-10-15(18-19-16)13-6-4-3-5-12(13)2/h3-10,20H,1-2H3,(H,18,19)

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)=78.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -5.19717  SlogP: 4.06614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297154  Sterimol/B1: 2.5301  Sterimol/B2: 3.02968  Sterimol/B3: 3.3833
  Sterimol/B4: 5.6593  Sterimol/L: 16.0406 
 
 Surface and Volume Properties
  Accessible surface: 506.905  Positive charged surface: 292.228  Negative charged surface: 214.677  Volume: 267.5
  Hydrophobic surface: 425.424  Hydrophilic surface: 81.481
 
 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.