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


NCID-ZINC01644122

 MMsINC code: MMs02285374
Type: Ionized
Formula: C26H36NO+
SMILES:   OC(C[NH+](CCC(C)C)CCC(C)C)c1cc2c3c(ccc2cc1)cccc3
InChI:   InChI=1/C26H35NO/c1-19(2)13-15-27(16-14-20(3)4)18-26(28)23-12-11-22-10-9-21-7-5-6-8-24(21)25(22)17-23/h5-12,17,19-20,26,28H,13-16,18H2,1-4H3/p+1/t26-/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)=85.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.58 g/mol  logS: -7.904  SlogP: 5.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538765  Sterimol/B1: 2.54712  Sterimol/B2: 3.94121  Sterimol/B3: 4.87808
  Sterimol/B4: 9.27606  Sterimol/L: 17.5866 
 
 Surface and Volume Properties
  Accessible surface: 731.137  Positive charged surface: 492.21  Negative charged surface: 218.575  Volume: 424.75
  Hydrophobic surface: 622.388  Hydrophilic surface: 108.749
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02285373
NCID-ZINC01644122