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PUBCHEM-ZINC02760709

 MMsINC code: MMs02918465
Type: Neutral
Formula: C20H23BrN2O3
SMILES:   Brc1ccc(cc1)CN1CCN(CC1)C(=O)COc1ccc(OC)cc1
InChI:   InChI=1/C20H23BrN2O3/c1-25-18-6-8-19(9-7-18)26-15-20(24)23-12-10-22(11-13-23)14-16-2-4-17(21)5-3-16/h2-9H,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.319 g/mol  logS: -4.45724  SlogP: 3.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312251  Sterimol/B1: 3.25019  Sterimol/B2: 3.45493  Sterimol/B3: 4.00591
  Sterimol/B4: 8.15847  Sterimol/L: 18.4486 
 
 Surface and Volume Properties
  Accessible surface: 674.532  Positive charged surface: 421.994  Negative charged surface: 252.537  Volume: 368
  Hydrophobic surface: 613.579  Hydrophilic surface: 60.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02918466
PUBCHEM-ZINC02760709