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IFLAB-ZINC04061518

 MMsINC code: MMs02010674
Type: Neutral
Formula: C18H16BrClN2O
SMILES:   Brc1cc(C(=O)NCc2cc3cc(n(c3cc2)C)C)c(Cl)cc1
InChI:   InChI=1/C18H16BrClN2O/c1-11-7-13-8-12(3-6-17(13)22(11)2)10-21-18(23)15-9-14(19)4-5-16(15)20/h3-9H,10H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=59.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.696 g/mol  logS: -5.62089  SlogP: 5.45822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819015  Sterimol/B1: 2.93486  Sterimol/B2: 4.70678  Sterimol/B3: 5.22548
  Sterimol/B4: 5.59697  Sterimol/L: 17.0478 
 
 Surface and Volume Properties
  Accessible surface: 614.591  Positive charged surface: 292.437  Negative charged surface: 316.59  Volume: 328.25
  Hydrophobic surface: 569.917  Hydrophilic surface: 44.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.