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TYGER-ZINC04204086

 MMsINC code: MMs03950648
Type: Ionized
Formula: C25H25Br2FN3O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CCN(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/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.301 g/mol  logS: -7.43278  SlogP: 4.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761236  Sterimol/B1: 3.34488  Sterimol/B2: 4.96706  Sterimol/B3: 5.97578
  Sterimol/B4: 6.95693  Sterimol/L: 20.1597 
 
 Surface and Volume Properties
  Accessible surface: 764.912  Positive charged surface: 379.206  Negative charged surface: 375.487  Volume: 457
  Hydrophobic surface: 715.188  Hydrophilic surface: 49.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03950647
TYGER-ZINC04204086