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IBS-ZINC05218958

 MMsINC code: MMs01932450
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1cc2c([nH]cc2C(=O)CN2CC(N(CC2)c2cc(ccc2)C)C)cc1
InChI:   InChI=1/C22H24FN3O/c1-15-4-3-5-18(10-15)26-9-8-25(13-16(26)2)14-22(27)20-12-24-21-7-6-17(23)11-19(20)21/h3-7,10-12,16,24H,8-9,13-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.84428  SlogP: 4.00882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435428  Sterimol/B1: 2.42645  Sterimol/B2: 2.80501  Sterimol/B3: 4.86418
  Sterimol/B4: 7.09868  Sterimol/L: 18.7787 
 
 Surface and Volume Properties
  Accessible surface: 631.284  Positive charged surface: 396.288  Negative charged surface: 229.863  Volume: 358.25
  Hydrophobic surface: 537.272  Hydrophilic surface: 94.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.