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PUBCHEM-ZINC03741321

 MMsINC code: MMs03066844
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1cc2c([nH]c(-c3cc(OC)ccc3OC)c2CCCCN)cc1
InChI:   InChI=1/C20H23BrN2O2/c1-24-14-7-9-19(25-2)17(12-14)20-15(5-3-4-10-22)16-11-13(21)6-8-18(16)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)=69.5782 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: 0.275249  Sterimol/B1: 2.45417  Sterimol/B2: 4.88003  Sterimol/B3: 7.89595
  Sterimol/B4: 8.38644  Sterimol/L: 16.3183 
 
 Surface and Volume Properties
  Accessible surface: 661.152  Positive charged surface: 438.565  Negative charged surface: 217.382  Volume: 361.25
  Hydrophobic surface: 559.151  Hydrophilic surface: 102.001
 
 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


MMs03066845
PUBCHEM-ZINC03741321