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


NCID-ZINC01726951

 MMsINC code: MMs02350608
Type: Ionized
Formula: C22H40N2O+2
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C1(CC(CCC1C)(C)C)C)C[NH+](C)C
InChI:   InChI=1/C22H38N2O/c1-16-9-10-21(2,3)15-22(16,4)19-11-17(13-23(5)6)20(25)18(12-19)14-24(7)8/h11-12,16,25H,9-10,13-15H2,1-8H3/p+2/t16-,22+/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)=83.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.575 g/mol  logS: -5.72591  SlogP: 2.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134199  Sterimol/B1: 2.01845  Sterimol/B2: 4.0783  Sterimol/B3: 5.93278
  Sterimol/B4: 8.15074  Sterimol/L: 15.0905 
 
 Surface and Volume Properties
  Accessible surface: 650.404  Positive charged surface: 570.909  Negative charged surface: 79.4954  Volume: 401
  Hydrophobic surface: 469.477  Hydrophilic surface: 180.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02350607
NCID-ZINC01726951