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CHEMDIV-ZINC03654540

 MMsINC code: MMs00914498
Type: Neutral
Formula: C25H21FN4O
SMILES:   Fc1ccc(cc1)C1C2=C(N3C(N=C(N)c4c3cccc4)=C1C#N)CC(CC2=O)(C)C
InChI:   InChI=1/C25H21FN4O/c1-25(2)11-19-22(20(31)12-25)21(14-7-9-15(26)10-8-14)17(13-27)24-29-23(28)16-5-3-4-6-18(16)30(19)24/h3-10,21H,11-12H2,1-2H3,(H2,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.468 g/mol  logS: -7.02726  SlogP: 4.52678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26865  Sterimol/B1: 2.82517  Sterimol/B2: 3.67646  Sterimol/B3: 6.5428
  Sterimol/B4: 8.84555  Sterimol/L: 14.6755 
 
 Surface and Volume Properties
  Accessible surface: 628.217  Positive charged surface: 355.733  Negative charged surface: 272.483  Volume: 382.5
  Hydrophobic surface: 422.918  Hydrophilic surface: 205.299
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.