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


ASINEX-ZINC04700154

 MMsINC code: MMs00361663
Type: Neutral
Formula: C17H21NO2
SMILES:   O(c1cc(ccc1)CNC(COC)C)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-14(13-19-2)18-12-15-7-6-10-17(11-15)20-16-8-4-3-5-9-16/h3-11,14,18H,12-13H2,1-2H3/t14-/m0/s1

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)=69.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.37794  SlogP: 3.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584263  Sterimol/B1: 2.45352  Sterimol/B2: 3.64632  Sterimol/B3: 3.76734
  Sterimol/B4: 6.26906  Sterimol/L: 16.9896 
 
 Surface and Volume Properties
  Accessible surface: 564.771  Positive charged surface: 393.572  Negative charged surface: 171.199  Volume: 288.375
  Hydrophobic surface: 525.299  Hydrophilic surface: 39.472
 
 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


MMs00361664
ASINEX-ZINC04700154