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


PUBCHEM-ZINC05554756

 MMsINC code: MMs03305581
Type: Ionized
Formula: C26H39N2O2+
SMILES:   O(C(CN1CC[NH+](CC1)CCC(O)c1ccc(cc1)CCCC)c1ccccc1)C
InChI:   InChI=1/C26H38N2O2/c1-3-4-8-22-11-13-23(14-12-22)25(29)15-16-27-17-19-28(20-18-27)21-26(30-2)24-9-6-5-7-10-24/h5-7,9-14,25-26,29H,3-4,8,15-21H2,1-2H3/p+1/t25-,26+/m1/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)=102.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.61 g/mol  logS: -5.20802  SlogP: 3.23187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387773  Sterimol/B1: 3.43582  Sterimol/B2: 4.41844  Sterimol/B3: 5.23633
  Sterimol/B4: 5.91853  Sterimol/L: 25.3829 
 
 Surface and Volume Properties
  Accessible surface: 805.104  Positive charged surface: 618.706  Negative charged surface: 186.398  Volume: 454.25
  Hydrophobic surface: 716.516  Hydrophilic surface: 88.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs03305580
PUBCHEM-ZINC05554756