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


CHEMBRIDGE-ZINC04980888

 MMsINC code: MMs00818210
Type: Neutral
Formula: C25H36N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1ccc(OCCCCCC)cc1
InChI:   InChI=1/C25H36N2O2/c1-3-5-6-9-20-29-23-14-12-22(13-15-23)21-26-16-18-27(19-17-26)24-10-7-8-11-25(24)28-4-2/h7-8,10-15H,3-6,9,16-21H2,1-2H3

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)=157.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -5.62953  SlogP: 5.633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432192  Sterimol/B1: 3.37894  Sterimol/B2: 4.6383  Sterimol/B3: 5.10092
  Sterimol/B4: 6.09632  Sterimol/L: 24.0242 
 
 Surface and Volume Properties
  Accessible surface: 780.284  Positive charged surface: 592.802  Negative charged surface: 187.481  Volume: 430.375
  Hydrophobic surface: 709.194  Hydrophilic surface: 71.09
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00818211
CHEMBRIDGE-ZINC04980888