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ASINEX-ZINC04968346

 MMsINC code: MMs00417285
Type: Ionized
Formula: C21H22FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(O)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C21H21FN6O/c22-18-6-4-15(5-7-18)14-28-21(24-25-26-28)20(27-10-8-19(29)9-11-27)17-3-1-2-16(12-17)13-23/h1-7,12,19-20,29H,8-11,14H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -3.4399  SlogP: 1.22308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392224  Sterimol/B1: 3.7034  Sterimol/B2: 4.76093  Sterimol/B3: 6.43532
  Sterimol/B4: 8.81868  Sterimol/L: 13.3581 
 
 Surface and Volume Properties
  Accessible surface: 622.344  Positive charged surface: 344.89  Negative charged surface: 243.883  Volume: 374.375
  Hydrophobic surface: 444.983  Hydrophilic surface: 177.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00417284
ASINEX-ZINC04968346