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IBS-ZINC00646900

 MMsINC code: MMs01756458
Type: Neutral
Formula: C22H19BrN4O3
SMILES:   Brc1ccc(cc1)COc1c(cccc1OC)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C22H19BrN4O3/c1-12-18-19(16(10-24)21(25)30-22(18)27-26-12)15-4-3-5-17(28-2)20(15)29-11-13-6-8-14(23)9-7-13/h3-9,19H,11,25H2,1-2H3,(H,26,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=115.265 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: 0.265804  Sterimol/B1: 2.55217  Sterimol/B2: 4.57646  Sterimol/B3: 7.55081
  Sterimol/B4: 8.539  Sterimol/L: 15.2618 
 
 Surface and Volume Properties
  Accessible surface: 660.185  Positive charged surface: 342.802  Negative charged surface: 317.383  Volume: 392.75
  Hydrophobic surface: 475.514  Hydrophilic surface: 184.671
 
 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.