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


CHEMBRIDGE-ZINC03002045

 MMsINC code: MMs00750436
Type: Neutral
Formula: C17H21NO2
SMILES:   O(CCOCCNCc1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-3-7-16(8-4-1)15-18-11-12-19-13-14-20-17-9-5-2-6-10-17/h1-10,18H,11-15H2

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)=67.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.11274  SlogP: 3.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890105  Sterimol/B1: 2.68583  Sterimol/B2: 2.874  Sterimol/B3: 4.55297
  Sterimol/B4: 7.9152  Sterimol/L: 16.3441 
 
 Surface and Volume Properties
  Accessible surface: 589.217  Positive charged surface: 400.685  Negative charged surface: 188.532  Volume: 289
  Hydrophobic surface: 561.73  Hydrophilic surface: 27.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750437
CHEMBRIDGE-ZINC03002045