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CHEMBRIDGE-ZINC01140806

 MMsINC code: MMs00669762
Type: Neutral
Formula: C21H23BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C21H23BrN2O2/c1-14-7-5-8-15(2)24(14)21(26)18-11-3-4-12-19(18)23-20(25)16-9-6-10-17(22)13-16/h3-4,6,9-15H,5,7-8H2,1-2H3,(H,23,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.331 g/mol  logS: -5.89397  SlogP: 5.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890583  Sterimol/B1: 3.70998  Sterimol/B2: 4.1011  Sterimol/B3: 6.28957
  Sterimol/B4: 6.50919  Sterimol/L: 15.2441 
 
 Surface and Volume Properties
  Accessible surface: 606.537  Positive charged surface: 318.88  Negative charged surface: 287.657  Volume: 364.875
  Hydrophobic surface: 530.621  Hydrophilic surface: 75.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.