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


IBS-ZINC02373723

 MMsINC code: MMs01846564
Type: Neutral
Formula: C22H24N3+
SMILES:   [nH+]1c2c(n(CCCC)c1NCc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H23N3/c1-2-3-15-25-21-14-7-6-13-20(21)24-22(25)23-16-18-11-8-10-17-9-4-5-12-19(17)18/h4-14H,2-3,15-16H2,1H3,(H,23,24)/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)=19.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.455 g/mol  logS: -6.76238  SlogP: 5.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175416  Sterimol/B1: 2.46627  Sterimol/B2: 4.21585  Sterimol/B3: 5.49511
  Sterimol/B4: 10.2537  Sterimol/L: 15.7282 
 
 Surface and Volume Properties
  Accessible surface: 629.414  Positive charged surface: 402.004  Negative charged surface: 218.369  Volume: 350.75
  Hydrophobic surface: 559  Hydrophilic surface: 70.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01846565
IBS-ZINC02373723