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CHEMDIV-ZINC03012813

 MMsINC code: MMs00901994
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H21F3N4O/c1-13-3-7-15(8-4-13)18-11-19(22(23,24)25)29-20(28-18)17(12-26-29)21(30)27-16-9-5-14(2)6-10-16/h3-10,12,18-19,28H,11H2,1-2H3,(H,27,30)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -5.94198  SlogP: 6.02344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103235  Sterimol/B1: 2.0748  Sterimol/B2: 3.38047  Sterimol/B3: 5.16043
  Sterimol/B4: 9.93262  Sterimol/L: 16.9197 
 
 Surface and Volume Properties
  Accessible surface: 649.405  Positive charged surface: 355.053  Negative charged surface: 294.352  Volume: 367.375
  Hydrophobic surface: 496.636  Hydrophilic surface: 152.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.