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


IBS-ZINC04869621

 MMsINC code: MMs01902929
Type: Neutral
Formula: C21H24N3+
SMILES:   [nH+]1c2c(n(CC(C)=C)c1\C=C\c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C21H23N3/c1-16(2)15-24-20-8-6-5-7-19(20)22-21(24)14-11-17-9-12-18(13-10-17)23(3)4/h5-14H,1,15H2,2-4H3/p+1/b14-11+

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)=54.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.444 g/mol  logS: -4.19389  SlogP: 4.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263164  Sterimol/B1: 2.18556  Sterimol/B2: 2.78078  Sterimol/B3: 4.50586
  Sterimol/B4: 7.76023  Sterimol/L: 18.5707 
 
 Surface and Volume Properties
  Accessible surface: 615.116  Positive charged surface: 425.198  Negative charged surface: 189.918  Volume: 347.25
  Hydrophobic surface: 545.257  Hydrophilic surface: 69.859
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01902930
IBS-ZINC04869621