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


PUBCHEM-ZINC03685963

 MMsINC code: MMs03041341
Type: Ionized
Formula: C26H37N2O+
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C26H36N2O/c1-3-5-9-20-11-16-25-24(19-20)23(10-7-8-17-27)26(28-25)21-12-14-22(15-13-21)29-18-6-4-2/h11-16,19,28H,3-10,17-18,27H2,1-2H3/p+1

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)=43.8597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.595 g/mol  logS: -7.28966  SlogP: 5.92094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342248  Sterimol/B1: 3.34156  Sterimol/B2: 4.24361  Sterimol/B3: 5.89329
  Sterimol/B4: 7.78991  Sterimol/L: 24.0309 
 
 Surface and Volume Properties
  Accessible surface: 806.803  Positive charged surface: 620.75  Negative charged surface: 181.745  Volume: 437.375
  Hydrophobic surface: 657.567  Hydrophilic surface: 149.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03041340
PUBCHEM-ZINC03685963