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PUBCHEM-ZINC04156195

 MMsINC code: MMs03094397
Type: Neutral
Formula: C30H26FN3O2
SMILES:   Fc1ccccc1C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C(OCc1ccccc1)=CC=C2
InChI:   InChI=1/C30H26FN3O2/c1-21-13-15-23(16-14-21)33-29(35)18-25(24-10-5-6-11-26(24)31)27-19-32-30-28(12-7-17-34(27)30)36-20-22-8-3-2-4-9-22/h2-17,19,25H,18,20H2,1H3,(H,33,35)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.555 g/mol  logS: -6.94769  SlogP: 6.79972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649555  Sterimol/B1: 3.87492  Sterimol/B2: 4.55962  Sterimol/B3: 5.53533
  Sterimol/B4: 7.07543  Sterimol/L: 23.6875 
 
 Surface and Volume Properties
  Accessible surface: 818.955  Positive charged surface: 473.322  Negative charged surface: 345.633  Volume: 464.25
  Hydrophobic surface: 762.1  Hydrophilic surface: 56.855
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.