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


PUBCHEM-ZINC00338185

 MMsINC code: MMs02658454
Type: Neutral
Formula: C21H24NO3+
SMILES:   O1c2c3-c4cc(OC)ccc4CC4[N+](CCc(c34)cc2OC1)(CC)C
InChI:   InChI=1/C21H24NO3/c1-4-22(2)8-7-14-10-18-21(25-12-24-18)20-16-11-15(23-3)6-5-13(16)9-17(22)19(14)20/h5-6,10-11,17H,4,7-9,12H2,1-3H3/q+1/t17-,22-/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)=143.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.427 g/mol  logS: -4.25276  SlogP: 3.80614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582056  Sterimol/B1: 2.73139  Sterimol/B2: 3.38562  Sterimol/B3: 3.47008
  Sterimol/B4: 8.55964  Sterimol/L: 15.1316 
 
 Surface and Volume Properties
  Accessible surface: 547.216  Positive charged surface: 413.951  Negative charged surface: 123.958  Volume: 326.625
  Hydrophobic surface: 451.373  Hydrophilic surface: 95.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.