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


PUBCHEM-ZINC05996450

 MMsINC code: MMs03480471
Type: Neutral
Formula: C22H30N4O+2
SMILES:   O(C)c1cc(ccc1)CNc1[n+](c2c([nH]1)cccc2)CC[NH+]1CCCCC1
InChI:   InChI=1/C22H28N4O/c1-27-19-9-7-8-18(16-19)17-23-22-24-20-10-3-4-11-21(20)26(22)15-14-25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3,(H,23,24)/p+2

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)=49.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -4.51833  SlogP: 2.6777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115678  Sterimol/B1: 2.45874  Sterimol/B2: 5.75933  Sterimol/B3: 6.91255
  Sterimol/B4: 7.82126  Sterimol/L: 16.1353 
 
 Surface and Volume Properties
  Accessible surface: 684.792  Positive charged surface: 523.447  Negative charged surface: 161.345  Volume: 386.25
  Hydrophobic surface: 600.536  Hydrophilic surface: 84.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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.