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


AURORAFEINCHEMIE-ZINC04435191

 MMsINC code: MMs00469697
Type: Neutral
Formula: C22H22N2O
SMILES:   Oc1n(nc-2c1C1(CCCCC1)Cc1c-2cccc1)-c1ccccc1
InChI:   InChI=1/C22H22N2O/c25-21-19-20(23-24(21)17-10-3-1-4-11-17)18-12-6-5-9-16(18)15-22(19)13-7-2-8-14-22/h1,3-6,9-12,25H,2,7-8,13-15H2

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)=117.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -6.88969  SlogP: 5.00287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793391  Sterimol/B1: 3.52218  Sterimol/B2: 3.79293  Sterimol/B3: 5.09045
  Sterimol/B4: 7.04667  Sterimol/L: 14.6429 
 
 Surface and Volume Properties
  Accessible surface: 567.431  Positive charged surface: 339.011  Negative charged surface: 228.42  Volume: 330.25
  Hydrophobic surface: 526.911  Hydrophilic surface: 40.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.