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ASINEX-ZINC04816581

 MMsINC code: MMs00373414
Type: Neutral
Formula: C22H23FN4O
SMILES:   Fc1ccc(cc1)C1n2ncnc2N(C(=O)C(C)C)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C22H23FN4O/c1-14(2)21(28)26-19(16-6-4-15(3)5-7-16)12-20(27-22(26)24-13-25-27)17-8-10-18(23)11-9-17/h4-11,13-14,19-20H,12H2,1-3H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.451 g/mol  logS: -5.64144  SlogP: 4.64002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150068  Sterimol/B1: 2.54362  Sterimol/B2: 3.84052  Sterimol/B3: 4.65884
  Sterimol/B4: 9.78236  Sterimol/L: 15.4701 
 
 Surface and Volume Properties
  Accessible surface: 628.033  Positive charged surface: 401.937  Negative charged surface: 226.096  Volume: 362.75
  Hydrophobic surface: 533.711  Hydrophilic surface: 94.322
 
 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.