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


ASINEX-ZINC00413789

 MMsINC code: MMs00130257
Type: Neutral
Formula: C21H26N5+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H25N5/c1-21(2,3)26-20(22-23-24-26)19(17-10-5-4-6-11-17)25-14-13-16-9-7-8-12-18(16)15-25/h4-12,19H,13-15H2,1-3H3/p+1/t19-/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)=64.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -3.60965  SlogP: 2.83207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185555  Sterimol/B1: 3.60071  Sterimol/B2: 4.91361  Sterimol/B3: 5.26741
  Sterimol/B4: 6.67449  Sterimol/L: 15.814 
 
 Surface and Volume Properties
  Accessible surface: 604.799  Positive charged surface: 362.292  Negative charged surface: 208.859  Volume: 365.625
  Hydrophobic surface: 528.087  Hydrophilic surface: 76.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs00130258
ASINEX-ZINC00413789