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PUBCHEM-ZINC04172603

 MMsINC code: MMs03095970
Type: Neutral
Formula: C25H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H22F3N3O/c1-16-8-10-20(11-9-16)30-23(32)14-21(18-6-3-7-19(13-18)25(26,27)28)22-15-29-24-17(2)5-4-12-31(22)24/h3-13,15,21H,14H2,1-2H3,(H,30,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.465 g/mol  logS: -5.8719  SlogP: 6.57012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111818  Sterimol/B1: 3.16047  Sterimol/B2: 3.68066  Sterimol/B3: 4.89206
  Sterimol/B4: 8.46801  Sterimol/L: 18.8613 
 
 Surface and Volume Properties
  Accessible surface: 709.14  Positive charged surface: 376.894  Negative charged surface: 332.246  Volume: 399.625
  Hydrophobic surface: 563.475  Hydrophilic surface: 145.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.