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ENAMINE-ZINC03190330

 MMsINC code: MMs01300910
Type: Neutral
Formula: C18H17BrN2O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C18H17BrN2O/c1-18(2,3)11-4-7-13(8-5-11)20-16-14-10-12(19)6-9-15(14)21-17(16)22/h4-10H,1-3H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=102.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.251 g/mol  logS: -7.06932  SlogP: 4.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891837  Sterimol/B1: 2.3801  Sterimol/B2: 4.65816  Sterimol/B3: 4.86806
  Sterimol/B4: 6.0392  Sterimol/L: 14.1778 
 
 Surface and Volume Properties
  Accessible surface: 525.988  Positive charged surface: 272.972  Negative charged surface: 253.016  Volume: 309.25
  Hydrophobic surface: 373.929  Hydrophilic surface: 152.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.