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CHEMBLOCK-ZINC03087002

 MMsINC code: MMs00535814
Type: Neutral
Formula: C24H23N3O4
SMILES:   Oc1cc(O)cc(C)c1\C=N\NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-16-12-19(28)13-21(29)20(16)14-26-27-22(30)15-25-24(31)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,23,28-29H,15H2,1H3,(H,25,31)(H,27,30)/b26-14+

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Potential Energy
Epot(MMFF94)=153.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.16467  SlogP: 2.80462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475057  Sterimol/B1: 2.03926  Sterimol/B2: 3.84279  Sterimol/B3: 5.01552
  Sterimol/B4: 8.36923  Sterimol/L: 21.0212 
 
 Surface and Volume Properties
  Accessible surface: 727.772  Positive charged surface: 447.986  Negative charged surface: 279.786  Volume: 399.375
  Hydrophobic surface: 532.765  Hydrophilic surface: 195.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00535815
CHEMBLOCK-ZINC03087002