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ASINEX-ZINC04856747

 MMsINC code: MMs00385466
Type: Ionized
Formula: C20H23N6O2+
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H22N6O2/c1-2-4-17(5-3-1)25-10-8-24(9-11-25)14-20-21-22-23-26(20)13-16-6-7-18-19(12-16)28-15-27-18/h1-7,12H,8-11,13-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -2.50194  SlogP: 0.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933152  Sterimol/B1: 3.87175  Sterimol/B2: 3.90367  Sterimol/B3: 3.97755
  Sterimol/B4: 7.87804  Sterimol/L: 16.8493 
 
 Surface and Volume Properties
  Accessible surface: 645.945  Positive charged surface: 424.438  Negative charged surface: 187.447  Volume: 365.25
  Hydrophobic surface: 523.215  Hydrophilic surface: 122.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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
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Parent related molecule:


MMs00385465
ASINEX-ZINC04856747