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


PUBCHEM-ZINC05453630

 MMsINC code: MMs03273606
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(CC(C(O)(c1ccccc1)c1ccccc1)C[NH+]1CCCCC1)CCC(C)C
InChI:   InChI=1/C26H37NO2/c1-22(2)16-19-29-21-25(20-27-17-10-5-11-18-27)26(28,23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25,28H,5,10-11,16-21H2,1-2H3/p+1/t25-/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)=64.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -5.32984  SlogP: 3.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138526  Sterimol/B1: 2.66532  Sterimol/B2: 5.47161  Sterimol/B3: 6.56928
  Sterimol/B4: 8.01828  Sterimol/L: 16.9826 
 
 Surface and Volume Properties
  Accessible surface: 705.747  Positive charged surface: 532.596  Negative charged surface: 173.151  Volume: 439.375
  Hydrophobic surface: 634.737  Hydrophilic surface: 71.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03273605
PUBCHEM-ZINC05453630