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PUBCHEM-ZINC03736507

 MMsINC code: MMs03063989
Type: Neutral
Formula: C19H18BrClN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(cc(Cl)c1OC)C
InChI:   InChI=1/C19H18BrClN2O/c1-10-7-14(19(24-2)15(21)8-10)17-18-12(5-6-22-17)13-9-11(20)3-4-16(13)23-18/h3-4,7-9,17,22-23H,5-6H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.723 g/mol  logS: -5.86895  SlogP: 5.23139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29927  Sterimol/B1: 2.41693  Sterimol/B2: 3.79597  Sterimol/B3: 6.56074
  Sterimol/B4: 7.53619  Sterimol/L: 15.2662 
 
 Surface and Volume Properties
  Accessible surface: 592.773  Positive charged surface: 310.403  Negative charged surface: 276.802  Volume: 340.5
  Hydrophobic surface: 565.776  Hydrophilic surface: 26.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03063990
PUBCHEM-ZINC03736507