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PUBCHEM-ZINC03030934

 MMsINC code: MMs02983073
Type: Neutral
Formula: C19H17BrN2O2
SMILES:   Brc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.261 g/mol  logS: -5.01853  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271257  Sterimol/B1: 2.14082  Sterimol/B2: 2.44923  Sterimol/B3: 5.91408
  Sterimol/B4: 9.75605  Sterimol/L: 14.8079 
 
 Surface and Volume Properties
  Accessible surface: 579.311  Positive charged surface: 314.842  Negative charged surface: 258.969  Volume: 325.25
  Hydrophobic surface: 517.294  Hydrophilic surface: 62.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02983074
PUBCHEM-ZINC03030934