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


ASINEX-ZINC00054755

 MMsINC code: MMs00066107
Type: Neutral
Formula: C15H17NO
SMILES:   OCc1ccccc1CNCc1ccccc1
InChI:   InChI=1/C15H17NO/c17-12-15-9-5-4-8-14(15)11-16-10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2

Download   format file 
Drug Similarity  |  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)=46.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -2.6643  SlogP: 3.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109124  Sterimol/B1: 2.18455  Sterimol/B2: 4.42465  Sterimol/B3: 4.66751
  Sterimol/B4: 4.99381  Sterimol/L: 14.0037 
 
 Surface and Volume Properties
  Accessible surface: 483.135  Positive charged surface: 300.369  Negative charged surface: 182.767  Volume: 242.5
  Hydrophobic surface: 405.334  Hydrophilic surface: 77.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00066108
ASINEX-ZINC00054755