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


ASINEX-ZINC01360869

 MMsINC code: MMs00246306
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H27N5/c1-17(2)21(26-14-13-19-10-6-7-11-20(19)16-26)22-23-24-25-27(22)15-12-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3/p+1/t21-/m1/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)=57.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -3.42024  SlogP: 2.88234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138129  Sterimol/B1: 2.07767  Sterimol/B2: 3.53913  Sterimol/B3: 7.46778
  Sterimol/B4: 7.54539  Sterimol/L: 17.7883 
 
 Surface and Volume Properties
  Accessible surface: 638.883  Positive charged surface: 371.734  Negative charged surface: 233.831  Volume: 381.375
  Hydrophobic surface: 567.38  Hydrophilic surface: 71.503
 
 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


MMs00246307
ASINEX-ZINC01360869