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


ANALYTICONDISCOVERY-ZINC08300792

 MMsINC code: MMs00042023
Type: Neutral
Formula: C24H32N2+2
SMILES:   [NH+]12CC(C(CC1C[NH+](Cc1ccccc1)Cc1ccccc1)CC2)C=C
InChI:   InChI=1/C24H30N2/c1-2-22-18-26-14-13-23(22)15-24(26)19-25(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h2-12,22-24H,1,13-19H2/p+2/t22-,23-,24+/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)=117.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.534 g/mol  logS: -4.21705  SlogP: 2.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158055  Sterimol/B1: 2.56113  Sterimol/B2: 4.88034  Sterimol/B3: 6.77547
  Sterimol/B4: 8.75535  Sterimol/L: 14.985 
 
 Surface and Volume Properties
  Accessible surface: 636.945  Positive charged surface: 427.177  Negative charged surface: 209.768  Volume: 392.5
  Hydrophobic surface: 559.915  Hydrophilic surface: 77.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs00042024
ANALYTICONDISCOVERY-ZINC08300792