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ASINEX-ZINC04873701

 MMsINC code: MMs00391333
Type: Ionized
Formula: C21H24FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C(=O)N)c1ccccc1
InChI:   InChI=1/C21H23FN6O/c22-18-8-6-15(7-9-18)14-28-21(24-25-26-28)19(16-4-2-1-3-5-16)27-12-10-17(11-13-27)20(23)29/h1-9,17,19H,10-14H2,(H2,23,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -3.32655  SlogP: 1.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248734  Sterimol/B1: 2.44379  Sterimol/B2: 3.64707  Sterimol/B3: 6.59795
  Sterimol/B4: 10.719  Sterimol/L: 13.9426 
 
 Surface and Volume Properties
  Accessible surface: 629.864  Positive charged surface: 370.614  Negative charged surface: 226.384  Volume: 375.25
  Hydrophobic surface: 476.374  Hydrophilic surface: 153.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
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Parent related molecule:


MMs00391332
ASINEX-ZINC04873701