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CHEMBRIDGE-ZINC01199256

 MMsINC code: MMs00686159
Type: Neutral
Formula: C21H24BrN3O
SMILES:   Brc1cc(CN2CCN(CC2)Cc2c3c([nH]c2)cccc3)c(OC)cc1
InChI:   InChI=1/C21H24BrN3O/c1-26-21-7-6-18(22)12-16(21)14-24-8-10-25(11-9-24)15-17-13-23-20-5-3-2-4-19(17)20/h2-7,12-13,23H,8-11,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.347 g/mol  logS: -4.50163  SlogP: 4.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111972  Sterimol/B1: 3.02049  Sterimol/B2: 3.45408  Sterimol/B3: 5.06008
  Sterimol/B4: 8.42324  Sterimol/L: 16.9097 
 
 Surface and Volume Properties
  Accessible surface: 656.408  Positive charged surface: 424.855  Negative charged surface: 227.884  Volume: 373.75
  Hydrophobic surface: 600.856  Hydrophilic surface: 55.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00686160
CHEMBRIDGE-ZINC01199256