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


PUBCHEM-ZINC06026881

 MMsINC code: MMs03501794
Type: Ionized
Formula: C22H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1c2c(ccc1)cccc2)c1ncc(cc1)CC
InChI:   InChI=1/C22H25N3/c1-2-17-10-11-21(24-16-17)22(25-14-12-23-13-15-25)20-9-5-7-18-6-3-4-8-19(18)20/h3-11,16,22-23H,2,12-15H2,1H3/p+1/t22-/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)=98.5812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.471 g/mol  logS: -4.36397  SlogP: 2.47017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178221  Sterimol/B1: 3.61119  Sterimol/B2: 4.08304  Sterimol/B3: 4.78014
  Sterimol/B4: 8.02425  Sterimol/L: 15.5771 
 
 Surface and Volume Properties
  Accessible surface: 607.908  Positive charged surface: 432.47  Negative charged surface: 169.146  Volume: 356
  Hydrophobic surface: 543.68  Hydrophilic surface: 64.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03501793
PUBCHEM-ZINC06026881