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ASINEX-ZINC04873679

 MMsINC code: MMs00391316
Type: Tautomer
Formula: C18H27FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C[NH+]1CC[NH+](CC1)C1CCCC1
InChI:   InChI=1/C18H25FN6/c19-16-7-5-15(6-8-16)13-25-18(20-21-22-25)14-23-9-11-24(12-10-23)17-3-1-2-4-17/h5-8,17H,1-4,9-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -1.94949  SlogP: -0.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621118  Sterimol/B1: 2.49163  Sterimol/B2: 4.50246  Sterimol/B3: 5.01366
  Sterimol/B4: 6.12063  Sterimol/L: 16.2726 
 
 Surface and Volume Properties
  Accessible surface: 611.326  Positive charged surface: 422.221  Negative charged surface: 155.337  Volume: 345.75
  Hydrophobic surface: 533.478  Hydrophilic surface: 77.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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
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Parent related molecule:


MMs00391315
ASINEX-ZINC04873679