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CHEMBLOCK-ZINC04359552

 MMsINC code: MMs00549333
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C(\C)/c2ccc(cc2)C(C)(C)C)c(O)cc1
InChI:   InChI=1/C19H21BrN2O2/c1-12(13-5-7-14(8-6-13)19(2,3)4)21-22-18(24)16-11-15(20)9-10-17(16)23/h5-11,23H,1-4H3,(H,22,24)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -6.59233  SlogP: 4.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207389  Sterimol/B1: 2.77017  Sterimol/B2: 3.56718  Sterimol/B3: 3.67951
  Sterimol/B4: 6.90839  Sterimol/L: 18.8127 
 
 Surface and Volume Properties
  Accessible surface: 628.193  Positive charged surface: 321.503  Negative charged surface: 306.69  Volume: 342
  Hydrophobic surface: 481.963  Hydrophilic surface: 146.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.