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


PUBCHEM-ZINC03687857

 MMsINC code: MMs03042325
Type: Ionized
Formula: C23H31N2O+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O/c1-4-16(2)17-11-12-22-21(15-17)20(10-5-6-13-24)23(25-22)18-8-7-9-19(14-18)26-3/h7-9,11-12,14-16,25H,4-6,10,13,24H2,1-3H3/p+1/t16-/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)=51.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -6.24546  SlogP: 4.92157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803765  Sterimol/B1: 3.87454  Sterimol/B2: 4.51992  Sterimol/B3: 6.25876
  Sterimol/B4: 6.33785  Sterimol/L: 17.9532 
 
 Surface and Volume Properties
  Accessible surface: 697.954  Positive charged surface: 537.791  Negative charged surface: 155.817  Volume: 386.875
  Hydrophobic surface: 550.234  Hydrophilic surface: 147.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03042324
PUBCHEM-ZINC03687857