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CHEMDIV-ZINC04733483

 MMsINC code: MMs00945795
Type: Neutral
Formula: C25H24FN3O4
SMILES:   Fc1ccc(cc1)CNC(=O)C1c2c(cc(OC)c(OC)c2)C(=O)N(C)C1c1cccnc1
InChI:   InChI=1/C25H24FN3O4/c1-29-23(16-5-4-10-27-14-16)22(24(30)28-13-15-6-8-17(26)9-7-15)18-11-20(32-2)21(33-3)12-19(18)25(29)31/h4-12,14,22-23H,13H2,1-3H3,(H,28,30)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.482 g/mol  logS: -4.32942  SlogP: 3.8267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26696  Sterimol/B1: 2.16288  Sterimol/B2: 2.62179  Sterimol/B3: 7.64186
  Sterimol/B4: 9.7224  Sterimol/L: 16.5718 
 
 Surface and Volume Properties
  Accessible surface: 709.674  Positive charged surface: 502.562  Negative charged surface: 207.112  Volume: 414.625
  Hydrophobic surface: 620.684  Hydrophilic surface: 88.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.