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CHEMDIV-ZINC06839355

 MMsINC code: MMs01045302
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1ccc(N(C(=O)Cc2noc3c2cc(cc3)C)C)cc1
InChI:   InChI=1/C17H15BrN2O2/c1-11-3-8-16-14(9-11)15(19-22-16)10-17(21)20(2)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -5.52061  SlogP: 4.10419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143269  Sterimol/B1: 2.2816  Sterimol/B2: 3.55814  Sterimol/B3: 4.97915
  Sterimol/B4: 7.15697  Sterimol/L: 15.71 
 
 Surface and Volume Properties
  Accessible surface: 568.529  Positive charged surface: 281.418  Negative charged surface: 283.443  Volume: 303.125
  Hydrophobic surface: 523.317  Hydrophilic surface: 45.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.