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PUBCHEM-ZINC03736608

 MMsINC code: MMs03064049
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OC)c(C)c1C
InChI:   InChI=1/C20H21BrN2O/c1-11-12(2)18(24-3)7-5-14(11)19-20-15(8-9-22-19)16-10-13(21)4-6-17(16)23-20/h4-7,10,19,22-23H,8-9H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0369 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: 0.17997  Sterimol/B1: 2.40258  Sterimol/B2: 4.19298  Sterimol/B3: 6.64323
  Sterimol/B4: 6.70329  Sterimol/L: 16.6454 
 
 Surface and Volume Properties
  Accessible surface: 592.306  Positive charged surface: 365.881  Negative charged surface: 220.959  Volume: 340.75
  Hydrophobic surface: 564.14  Hydrophilic surface: 28.166
 
 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


MMs03064050
PUBCHEM-ZINC03736608