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CHEMDIV-ZINC00941361

MMsINC code: MMs00859538

Type: Neutral
Formula: C19H17BrN2O3
SMILES:   Brc1ccccc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C19H17BrN2O3/c1-11(2)16(17(23)21-15-10-6-5-9-14(15)20)22-18(24)12-7-3-4-8-13(12)19(22)25/h3-11,16H,1-2H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.26 g/mol  logS: -5.7523  SlogP: 3.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782265  Sterimol/B1: 2.42295  Sterimol/B2: 3.48996  Sterimol/B3: 4.47895
  Sterimol/B4: 8.29993  Sterimol/L: 16.1726 
 
 Surface and Volume Properties
  Accessible surface: 575.074  Positive charged surface: 283.171  Negative charged surface: 291.904  Volume: 334.125
  Hydrophobic surface: 471.121  Hydrophilic surface: 103.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.