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


IBS-ZINC02303687

 MMsINC code: MMs01827975
Type: Neutral
Formula: C23H25N2+
SMILES:   [nH+]1c2c(n(CCCCC)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C23H24N2/c1-2-3-8-16-25-22-15-7-6-14-21(22)24-23(25)17-19-12-9-11-18-10-4-5-13-20(18)19/h4-7,9-15H,2-3,8,16-17H2,1H3/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)=57.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.467 g/mol  logS: -6.74625  SlogP: 5.65597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113247  Sterimol/B1: 2.31605  Sterimol/B2: 4.38585  Sterimol/B3: 4.71705
  Sterimol/B4: 9.60382  Sterimol/L: 16.6947 
 
 Surface and Volume Properties
  Accessible surface: 636.75  Positive charged surface: 412.133  Negative charged surface: 217.357  Volume: 357
  Hydrophobic surface: 584.787  Hydrophilic surface: 51.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01827976
IBS-ZINC02303687