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PUBCHEM-ZINC03723747

 MMsINC code: MMs03057264
Type: Neutral
Formula: C19H23BrN2O2
SMILES:   Brc1cc(ccc1)C(N1CCNCC1)c1ccc(OC)cc1OC
InChI:   InChI=1/C19H23BrN2O2/c1-23-16-6-7-17(18(13-16)24-2)19(22-10-8-21-9-11-22)14-4-3-5-15(20)12-14/h3-7,12-13,19,21H,8-11H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.309 g/mol  logS: -4.13116  SlogP: 3.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316024  Sterimol/B1: 3.79361  Sterimol/B2: 4.79094  Sterimol/B3: 6.33817
  Sterimol/B4: 7.97342  Sterimol/L: 13.8199 
 
 Surface and Volume Properties
  Accessible surface: 607.612  Positive charged surface: 426.375  Negative charged surface: 181.237  Volume: 347.375
  Hydrophobic surface: 564.28  Hydrophilic surface: 43.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057265
PUBCHEM-ZINC03723747