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IBS-ZINC05248539

 MMsINC code: MMs01934428
Type: Neutral
Formula: C18H17BrN2O2
SMILES:   Brc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H17BrN2O2/c1-3-23-14-8-9-15(16(22)10-14)18-17(11(2)20-21-18)12-4-6-13(19)7-5-12/h4-10,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=79.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.25 g/mol  logS: -6.0619  SlogP: 4.91892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842683  Sterimol/B1: 3.05681  Sterimol/B2: 4.2708  Sterimol/B3: 5.95687
  Sterimol/B4: 6.92034  Sterimol/L: 15.3132 
 
 Surface and Volume Properties
  Accessible surface: 589.148  Positive charged surface: 328.532  Negative charged surface: 260.616  Volume: 320.125
  Hydrophobic surface: 454.553  Hydrophilic surface: 134.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.