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


CHEMDIV-ZINC06811626

 MMsINC code: MMs01039346
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C26H37NO2/c1-3-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-7-9-13-22)21-27-19-10-5-6-11-20-27/h7-9,12-17,25,28H,3-6,10-11,18-21H2,1-2H3/p+1/t25-,26+/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)=93.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -5.11104  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130455  Sterimol/B1: 2.08462  Sterimol/B2: 3.61578  Sterimol/B3: 5.1486
  Sterimol/B4: 11.345  Sterimol/L: 17.9768 
 
 Surface and Volume Properties
  Accessible surface: 703.501  Positive charged surface: 530.902  Negative charged surface: 172.599  Volume: 438.625
  Hydrophobic surface: 626.456  Hydrophilic surface: 77.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01039345
CHEMDIV-ZINC06811626