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PUBCHEM-ZINC03688156

 MMsINC code: MMs03042534
Type: Neutral
Formula: C20H20BrN3O
SMILES:   Brc1cc(-c2[nH]c3c(cc(cc3)C#N)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C20H20BrN3O/c1-25-19-8-6-14(21)11-17(19)20-15(4-2-3-9-22)16-10-13(12-23)5-7-18(16)24-20/h5-8,10-11,24H,2-4,9,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.304 g/mol  logS: -5.69159  SlogP: 4.75905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261061  Sterimol/B1: 2.4153  Sterimol/B2: 2.47695  Sterimol/B3: 8.77174
  Sterimol/B4: 9.37891  Sterimol/L: 14.9661 
 
 Surface and Volume Properties
  Accessible surface: 649.115  Positive charged surface: 389.608  Negative charged surface: 255.353  Volume: 354
  Hydrophobic surface: 479.018  Hydrophilic surface: 170.097
 
 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


MMs03042535
PUBCHEM-ZINC03688156