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MAYBRIDGE-ZINC04302725

 MMsINC code: MMs02164721
Type: Tautomer
Formula: C20H19F4N5
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1CN1CCN(CC1)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C20H19F4N5/c21-17-4-1-14(2-5-17)19-15(11-26-27-19)13-28-7-9-29(10-8-28)18-6-3-16(12-25-18)20(22,23)24/h1-6,11-12H,7-10,13H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.399 g/mol  logS: -4.36279  SlogP: 4.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119737  Sterimol/B1: 2.48078  Sterimol/B2: 4.71887  Sterimol/B3: 5.84158
  Sterimol/B4: 6.95965  Sterimol/L: 15.7469 
 
 Surface and Volume Properties
  Accessible surface: 622.357  Positive charged surface: 357.116  Negative charged surface: 265.24  Volume: 350.375
  Hydrophobic surface: 411.468  Hydrophilic surface: 210.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02164720
MAYBRIDGE-ZINC04302725