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ASINEX-ZINC04454273

 MMsINC code: MMs00338283
Type: Neutral
Formula: C22H24FN5O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C
InChI:   InChI=1/C22H24FN5O2/c1-15(29)28-11-9-27(10-12-28)14-21-25-19-13-18(7-8-20(19)26(21)2)24-22(30)16-3-5-17(23)6-4-16/h3-8,13H,9-12,14H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.465 g/mol  logS: -3.88961  SlogP: 3.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261262  Sterimol/B1: 2.02481  Sterimol/B2: 2.52595  Sterimol/B3: 4.4348
  Sterimol/B4: 9.06884  Sterimol/L: 21.1731 
 
 Surface and Volume Properties
  Accessible surface: 689.531  Positive charged surface: 451.714  Negative charged surface: 237.818  Volume: 385.375
  Hydrophobic surface: 590.077  Hydrophilic surface: 99.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00338284
ASINEX-ZINC04454273