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PUBCHEM-ZINC00755794

 MMsINC code: MMs02737744
Type: Neutral
Formula: C19H20BrNO3
SMILES:   Brc1cc(ccc1)C1N(CCc2c1cc(OC)c(OC)c2)C(=O)C
InChI:   InChI=1/C19H20BrNO3/c1-12(22)21-8-7-13-10-17(23-2)18(24-3)11-16(13)19(21)14-5-4-6-15(20)9-14/h4-6,9-11,19H,7-8H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.277 g/mol  logS: -4.5753  SlogP: 4.05577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247078  Sterimol/B1: 2.24133  Sterimol/B2: 2.94116  Sterimol/B3: 6.19835
  Sterimol/B4: 9.73627  Sterimol/L: 13.7347 
 
 Surface and Volume Properties
  Accessible surface: 594.047  Positive charged surface: 365.485  Negative charged surface: 228.562  Volume: 335.125
  Hydrophobic surface: 541.396  Hydrophilic surface: 52.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.