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IBS-ZINC05561371

 MMsINC code: MMs01955977
Type: Neutral
Formula: C19H20FN3O2
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)C)C1
InChI:   InChI=1/C19H20FN3O2/c1-3-11(2)18(25)23-19-21-10-15-16(22-19)8-13(9-17(15)24)12-4-6-14(20)7-5-12/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,21,22,23,25)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.386 g/mol  logS: -4.54022  SlogP: 3.51297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384794  Sterimol/B1: 3.34938  Sterimol/B2: 3.43599  Sterimol/B3: 4.15202
  Sterimol/B4: 5.86297  Sterimol/L: 19.5964 
 
 Surface and Volume Properties
  Accessible surface: 600.802  Positive charged surface: 382.987  Negative charged surface: 217.815  Volume: 318.25
  Hydrophobic surface: 448.525  Hydrophilic surface: 152.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.