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ASINEX-ZINC04816597

 MMsINC code: MMs00373426
Type: Neutral
Formula: C22H21FN4O
SMILES:   Fc1ccc(cc1)C1n2ncnc2N(C(=O)C2CC2)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C22H21FN4O/c1-14-2-4-15(5-3-14)19-12-20(16-8-10-18(23)11-9-16)27-22(24-13-25-27)26(19)21(28)17-6-7-17/h2-5,8-11,13,17,19-20H,6-7,12H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.435 g/mol  logS: -5.5394  SlogP: 4.39402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134527  Sterimol/B1: 2.16151  Sterimol/B2: 3.73292  Sterimol/B3: 4.67657
  Sterimol/B4: 9.80209  Sterimol/L: 15.5213 
 
 Surface and Volume Properties
  Accessible surface: 634.353  Positive charged surface: 399.742  Negative charged surface: 234.611  Volume: 359.5
  Hydrophobic surface: 529.751  Hydrophilic surface: 104.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.