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PUBCHEM-ZINC03737727

 MMsINC code: MMs03064819
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(cc(C)c1OC)C
InChI:   InChI=1/C20H21BrN2O/c1-11-8-12(2)20(24-3)16(9-11)18-19-14(6-7-22-18)15-10-13(21)4-5-17(15)23-19/h4-5,8-10,18,22-23H,6-7H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.305 g/mol  logS: -5.29513  SlogP: 4.88641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259231  Sterimol/B1: 2.43246  Sterimol/B2: 3.50095  Sterimol/B3: 6.75666
  Sterimol/B4: 7.50906  Sterimol/L: 15.1456 
 
 Surface and Volume Properties
  Accessible surface: 598.522  Positive charged surface: 360.602  Negative charged surface: 232.454  Volume: 342.125
  Hydrophobic surface: 569.977  Hydrophilic surface: 28.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03064820
PUBCHEM-ZINC03737727