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


ASINEX-ZINC01330465

 MMsINC code: MMs00237261
Type: Neutral
Formula: C21H25FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C21H24FN5/c1-16-11-13-26(14-12-16)20(18-5-3-2-4-6-18)21-23-24-25-27(21)15-17-7-9-19(22)10-8-17/h2-10,16,20H,11-15H2,1H3/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)=50.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.464 g/mol  logS: -4.0085  SlogP: 2.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156555  Sterimol/B1: 4.05813  Sterimol/B2: 4.88964  Sterimol/B3: 5.24795
  Sterimol/B4: 5.57868  Sterimol/L: 15.5449 
 
 Surface and Volume Properties
  Accessible surface: 586.826  Positive charged surface: 377.379  Negative charged surface: 175.886  Volume: 364.5
  Hydrophobic surface: 518.371  Hydrophilic surface: 68.455
 
 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


MMs00237262
ASINEX-ZINC01330465