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


ASINEX-ZINC04849662

 MMsINC code: MMs00380090
Type: Neutral
Formula: C21H33N6+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)C(CCC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H32N6/c1-2-9-20(21-22-23-24-27(21)19-12-7-4-8-13-19)26-16-14-25(15-17-26)18-10-5-3-6-11-18/h3,5-6,10-11,19-20H,2,4,7-9,12-17H2,1H3/p+1/t20-/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)=79.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.537 g/mol  logS: -3.29428  SlogP: 2.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073943  Sterimol/B1: 2.22855  Sterimol/B2: 3.57133  Sterimol/B3: 4.91221
  Sterimol/B4: 9.61363  Sterimol/L: 18.184 
 
 Surface and Volume Properties
  Accessible surface: 667.424  Positive charged surface: 467.533  Negative charged surface: 166.459  Volume: 390.625
  Hydrophobic surface: 597.831  Hydrophilic surface: 69.593
 
 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


MMs00380091
ASINEX-ZINC04849662