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CHEMDIV-ZINC04733035

 MMsINC code: MMs00945627
Type: Neutral
Formula: C25H24FN3O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H24FN3O3/c1-32-21-11-9-20(10-12-21)29-23(30)14-13-22(24(29)17-5-7-18(26)8-6-17)25(31)28-16-19-4-2-3-15-27-19/h2-12,15,22,24H,13-14,16H2,1H3,(H,28,31)/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.483 g/mol  logS: -4.4185  SlogP: 4.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740146  Sterimol/B1: 3.3566  Sterimol/B2: 4.65353  Sterimol/B3: 5.64862
  Sterimol/B4: 6.18266  Sterimol/L: 20.5209 
 
 Surface and Volume Properties
  Accessible surface: 703.613  Positive charged surface: 469.34  Negative charged surface: 234.273  Volume: 406.625
  Hydrophobic surface: 622.337  Hydrophilic surface: 81.276
 
 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.