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PUBCHEM-ZINC03736301

 MMsINC code: MMs03063787
Type: Neutral
Formula: C19H19BrN2O2
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H19BrN2O2/c1-23-16-6-3-11(9-17(16)24-2)18-19-13(7-8-21-18)14-10-12(20)4-5-15(14)22-19/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.277 g/mol  logS: -4.71112  SlogP: 4.27817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225826  Sterimol/B1: 2.11774  Sterimol/B2: 5.00723  Sterimol/B3: 5.87526
  Sterimol/B4: 7.35176  Sterimol/L: 16.3997 
 
 Surface and Volume Properties
  Accessible surface: 604.806  Positive charged surface: 385.269  Negative charged surface: 213.819  Volume: 331
  Hydrophobic surface: 557.664  Hydrophilic surface: 47.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03063788
PUBCHEM-ZINC03736301