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TYGER-ZINC04204086

 MMsINC code: MMs03950647
Type: Neutral
Formula: C25H24Br2FN3O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C25H24Br2FN3O/c26-17-1-7-24-22(13-17)23-14-18(27)2-8-25(23)31(24)16-21(32)15-29-9-11-30(12-10-29)20-5-3-19(28)4-6-20/h1-8,13-14,21,32H,9-12,15-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.293 g/mol  logS: -7.45717  SlogP: 5.9081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918125  Sterimol/B1: 3.81489  Sterimol/B2: 5.34693  Sterimol/B3: 5.42269
  Sterimol/B4: 7.38704  Sterimol/L: 19.563 
 
 Surface and Volume Properties
  Accessible surface: 754.929  Positive charged surface: 356.085  Negative charged surface: 387.969  Volume: 451.75
  Hydrophobic surface: 714.426  Hydrophilic surface: 40.503
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03950648
TYGER-ZINC04204086