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CHEMDIV-ZINC06915003

 MMsINC code: MMs01060714
Type: Neutral
Formula: C24H20FN3O3
SMILES:   Fc1ccc(cc1)C(Nc1cc(ccc1)C(OCC)=O)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C24H20FN3O3/c1-2-30-24(29)18-9-6-10-20(15-18)26-21(16-11-13-19(25)14-12-16)23-28-27-22(31-23)17-7-4-3-5-8-17/h3-15,21,26H,2H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=113.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.44 g/mol  logS: -7.51991  SlogP: 5.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739241  Sterimol/B1: 2.77189  Sterimol/B2: 4.27012  Sterimol/B3: 4.27797
  Sterimol/B4: 9.45158  Sterimol/L: 21.264 
 
 Surface and Volume Properties
  Accessible surface: 726.628  Positive charged surface: 399.949  Negative charged surface: 326.679  Volume: 391.25
  Hydrophobic surface: 600.198  Hydrophilic surface: 126.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.