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


PUBCHEM-ZINC04214160

 MMsINC code: MMs03101909
Type: Neutral
Formula: C22H30NO+
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC1[N+](CCCC1)(C)C
InChI:   InChI=1/C22H30NO/c1-18-12-14-20(15-13-18)22(19-9-5-4-6-10-19)24-17-21-11-7-8-16-23(21,2)3/h4-6,9-10,12-15,21-22H,7-8,11,16-17H2,1-3H3/q+1/t21-,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)=113.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.26456  SlogP: 4.82542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175194  Sterimol/B1: 2.52581  Sterimol/B2: 4.16004  Sterimol/B3: 4.55811
  Sterimol/B4: 9.44075  Sterimol/L: 15.3317 
 
 Surface and Volume Properties
  Accessible surface: 612.947  Positive charged surface: 436.985  Negative charged surface: 175.962  Volume: 356.5
  Hydrophobic surface: 574.487  Hydrophilic surface: 38.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.