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PUBCHEM-ZINC03741276

 MMsINC code: MMs03066816
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1cc2c([nH]c(-c3ccc(OC)cc3OC)c2CCCCN)cc1
InChI:   InChI=1/C20H23BrN2O2/c1-24-14-7-8-16(19(12-14)25-2)20-15(5-3-4-10-22)17-11-13(21)6-9-18(17)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -5.39104  SlogP: 4.89597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234918  Sterimol/B1: 2.47905  Sterimol/B2: 4.46264  Sterimol/B3: 7.08495
  Sterimol/B4: 8.61292  Sterimol/L: 17.3223 
 
 Surface and Volume Properties
  Accessible surface: 659.511  Positive charged surface: 438.36  Negative charged surface: 217.046  Volume: 360
  Hydrophobic surface: 558.501  Hydrophilic surface: 101.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03066817
PUBCHEM-ZINC03741276