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PUBCHEM-ZINC04157007

 MMsINC code: MMs03094546
Type: Neutral
Formula: C25H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C25H22F3N3O/c1-16-9-11-20(12-10-16)30-24(32)14-21(18-6-4-7-19(13-18)25(26,27)28)22-15-29-23-8-3-5-17(2)31(22)23/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)=126.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.465 g/mol  logS: -6.16111  SlogP: 6.57012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154337  Sterimol/B1: 3.29486  Sterimol/B2: 4.1043  Sterimol/B3: 6.40441
  Sterimol/B4: 6.86584  Sterimol/L: 18.4673 
 
 Surface and Volume Properties
  Accessible surface: 692.784  Positive charged surface: 360.194  Negative charged surface: 332.589  Volume: 396.25
  Hydrophobic surface: 545.759  Hydrophilic surface: 147.025
 
 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.