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


ASINEX-ZINC00038303

 MMsINC code: MMs00062133
Type: Neutral
Formula: C19H22N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1)CC
InChI:   InChI=1/C19H21N5/c1-2-23-10-12-24(13-11-23)19-16-7-3-4-8-17(16)21-18(22-19)15-6-5-9-20-14-15/h3-9,14H,2,10-13H2,1H3/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)=94.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -4.15016  SlogP: 1.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463825  Sterimol/B1: 2.89153  Sterimol/B2: 3.97467  Sterimol/B3: 4.09641
  Sterimol/B4: 8.13905  Sterimol/L: 17.1972 
 
 Surface and Volume Properties
  Accessible surface: 589.95  Positive charged surface: 429.064  Negative charged surface: 150.042  Volume: 328.875
  Hydrophobic surface: 487.539  Hydrophilic surface: 102.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00062134
ASINEX-ZINC00038303