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PUBCHEM-ZINC03737766

 MMsINC code: MMs03064851
Type: Neutral
Formula: C19H18BrClN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(Cl)c(cc1OC)C
InChI:   InChI=1/C19H18BrClN2O/c1-10-7-17(24-2)14(9-15(10)21)18-19-12(5-6-22-18)13-8-11(20)3-4-16(13)23-19/h3-4,7-9,18,22-23H,5-6H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.723 g/mol  logS: -5.5555  SlogP: 5.23139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186685  Sterimol/B1: 3.28529  Sterimol/B2: 4.76873  Sterimol/B3: 5.95666
  Sterimol/B4: 6.45454  Sterimol/L: 16.1407 
 
 Surface and Volume Properties
  Accessible surface: 599.435  Positive charged surface: 318.942  Negative charged surface: 275.087  Volume: 337.625
  Hydrophobic surface: 574.44  Hydrophilic surface: 24.995
 
 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


MMs03064852
PUBCHEM-ZINC03737766