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


PUBCHEM-ZINC06167869

 MMsINC code: MMs03576513
Type: Neutral
Formula: C28H33N2O+
SMILES:   O(CC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C28H32N2O/c1-20(2)19-23-11-13-24(14-12-23)22(4)28-29-26-7-5-6-8-27(26)30(28)17-18-31-25-15-9-21(3)10-16-25/h5-16,20,22H,17-19H2,1-4H3/p+1/t22-/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)=116.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.84894  SlogP: 6.45949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575473  Sterimol/B1: 2.40616  Sterimol/B2: 2.56269  Sterimol/B3: 5.27257
  Sterimol/B4: 11.1185  Sterimol/L: 20.8803 
 
 Surface and Volume Properties
  Accessible surface: 760.737  Positive charged surface: 483.305  Negative charged surface: 277.432  Volume: 439.875
  Hydrophobic surface: 664.862  Hydrophilic surface: 95.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.