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CHEMBRIDGE-ZINC04739790

 MMsINC code: MMs00781622
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1cc(OCC)c(OC)cc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C20H18BrN3O2/c1-4-26-19-10-15(21)13(9-18(19)25-3)8-14(11-22)20-23-16-6-5-12(2)7-17(16)24-20/h5-10H,4H2,1-3H3,(H,23,24)/b14-8-

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Potential Energy
Epot(MMFF94)=106.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.287 g/mol  logS: -6.26292  SlogP: 5.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145806  Sterimol/B1: 4.08313  Sterimol/B2: 4.28328  Sterimol/B3: 5.09284
  Sterimol/B4: 9.10475  Sterimol/L: 14.6766 
 
 Surface and Volume Properties
  Accessible surface: 632.247  Positive charged surface: 364.327  Negative charged surface: 267.921  Volume: 356
  Hydrophobic surface: 499.372  Hydrophilic surface: 132.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.