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PUBCHEM-ZINC00650085

 MMsINC code: MMs02720287
Type: Neutral
Formula: C22H19BrN4O3
SMILES:   Brc1cc(OCc2cc(ccc2OC)C2c3c(OC(N)=C2C#N)[nH]nc3C)ccc1
InChI:   InChI=1/C22H19BrN4O3/c1-12-19-20(17(10-24)21(25)30-22(19)27-26-12)13-6-7-18(28-2)14(8-13)11-29-16-5-3-4-15(23)9-16/h3-9,20H,11,25H2,1-2H3,(H,26,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=101.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.323 g/mol  logS: -6.30719  SlogP: 4.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165032  Sterimol/B1: 2.55335  Sterimol/B2: 2.8836  Sterimol/B3: 8.41764
  Sterimol/B4: 9.03621  Sterimol/L: 17.2025 
 
 Surface and Volume Properties
  Accessible surface: 703.783  Positive charged surface: 383.27  Negative charged surface: 320.512  Volume: 394.875
  Hydrophobic surface: 513.403  Hydrophilic surface: 190.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.