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IBS-ZINC04806712

 MMsINC code: MMs01894495
Type: Neutral
Formula: C24H30FNO2
SMILES:   Fc1ccc(cc1)C(CC\N=C\c1ccc(OC)cc1)C1CC(OCC1)(C)C
InChI:   InChI=1/C24H30FNO2/c1-24(2)16-20(13-15-28-24)23(19-6-8-21(25)9-7-19)12-14-26-17-18-4-10-22(27-3)11-5-18/h4-11,17,20,23H,12-16H2,1-3H3/b26-17+/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.507 g/mol  logS: -5.16259  SlogP: 5.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645024  Sterimol/B1: 2.38511  Sterimol/B2: 3.49795  Sterimol/B3: 5.34482
  Sterimol/B4: 10.0905  Sterimol/L: 18.5904 
 
 Surface and Volume Properties
  Accessible surface: 694.497  Positive charged surface: 483.558  Negative charged surface: 210.94  Volume: 392.125
  Hydrophobic surface: 620.366  Hydrophilic surface: 74.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.