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ASINEX-ZINC00716807

 MMsINC code: MMs00152822
Type: Neutral
Formula: C19H17BrN2O4
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C(OC)=O)cc1
InChI:   InChI=1/C19H17BrN2O4/c1-26-19(25)15-4-2-3-5-16(15)21-18(24)12-10-17(23)22(11-12)14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=84.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.259 g/mol  logS: -4.73677  SlogP: 3.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551332  Sterimol/B1: 2.02261  Sterimol/B2: 3.04255  Sterimol/B3: 4.86927
  Sterimol/B4: 8.55657  Sterimol/L: 19.3112 
 
 Surface and Volume Properties
  Accessible surface: 635.741  Positive charged surface: 352.351  Negative charged surface: 283.39  Volume: 342.375
  Hydrophobic surface: 544.028  Hydrophilic surface: 91.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.