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CHEMSTAR-ZINC02780082

 MMsINC code: MMs01082302
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C(C)(C)C)c(OC)cc1
InChI:   InChI=1/C19H21BrN2O2/c1-19(2,3)15-7-5-13(6-8-15)18(23)22-21-12-14-11-16(20)9-10-17(14)24-4/h5-12H,1-4H3,(H,22,23)/b21-12+

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Potential Energy
Epot(MMFF94)=121.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -6.6985  SlogP: 4.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188514  Sterimol/B1: 2.37573  Sterimol/B2: 4.4665  Sterimol/B3: 4.87348
  Sterimol/B4: 5.97264  Sterimol/L: 18.9364 
 
 Surface and Volume Properties
  Accessible surface: 630.749  Positive charged surface: 362.659  Negative charged surface: 268.091  Volume: 346.5
  Hydrophobic surface: 512.492  Hydrophilic surface: 118.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.