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


CHEMBRIDGE-ZINC04841385

 MMsINC code: MMs00798569
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CCCCN1CCN(CC1)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H28N2O/c1-22-14-16-23(17-15-22)13-5-6-18-24-21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-18H2,1H3

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)=101.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.2098  SlogP: 3.76  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130837  Sterimol/B1: 3.03573  Sterimol/B2: 3.05466  Sterimol/B3: 3.3266
  Sterimol/B4: 6.37002  Sterimol/L: 22.2486 
 
 Surface and Volume Properties
  Accessible surface: 658.637  Positive charged surface: 477.5  Negative charged surface: 169.77  Volume: 347.75
  Hydrophobic surface: 648.564  Hydrophilic surface: 10.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00798570
CHEMBRIDGE-ZINC04841385