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


PUBCHEM-ZINC06174285

 MMsINC code: MMs03580403
Type: Neutral
Formula: C28H33N2O+
SMILES:   O(CC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1C
InChI:   InChI=1/C28H32N2O/c1-20(2)19-23-13-15-24(16-14-23)22(4)28-29-25-10-6-7-11-26(25)30(28)17-18-31-27-12-8-5-9-21(27)3/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)=118.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.53549  SlogP: 6.45949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778477  Sterimol/B1: 2.03374  Sterimol/B2: 2.37709  Sterimol/B3: 6.72536
  Sterimol/B4: 10.5252  Sterimol/L: 19.4903 
 
 Surface and Volume Properties
  Accessible surface: 753.284  Positive charged surface: 482.8  Negative charged surface: 270.484  Volume: 441.75
  Hydrophobic surface: 663.607  Hydrophilic surface: 89.677
 
 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.