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


PUBCHEM-ZINC05572881

 MMsINC code: MMs03310668
Type: Neutral
Formula: C28H39NO
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C1c2c(CCC1C1CCCCC1)cccc2
InChI:   InChI=1/C28H39NO/c1-3-29(4-2)20-21-30-25-17-14-24(15-18-25)28-26-13-9-8-12-23(26)16-19-27(28)22-10-6-5-7-11-22/h8-9,12-15,17-18,22,27-28H,3-7,10-11,16,19-21H2,1-2H3/t27-,28+/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)=115.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.626 g/mol  logS: -8.49555  SlogP: 6.68177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818449  Sterimol/B1: 2.28514  Sterimol/B2: 5.60865  Sterimol/B3: 6.89926
  Sterimol/B4: 6.98117  Sterimol/L: 17.555 
 
 Surface and Volume Properties
  Accessible surface: 732.62  Positive charged surface: 539.137  Negative charged surface: 193.483  Volume: 444.375
  Hydrophobic surface: 685.481  Hydrophilic surface: 47.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03310669
PUBCHEM-ZINC05572881