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VITASM-ZINC04721483

 MMsINC code: MMs03960288
Type: Neutral
Formula: C20H21N3O4
SMILES:   Oc1c(C)c(O)cc(C)c1\C=N/NC(=O)C1C(CNC1=O)c1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-11-8-16(24)12(2)18(25)14(11)10-22-23-20(27)17-15(9-21-19(17)26)13-6-4-3-5-7-13/h3-8,10,15,17,24-25H,9H2,1-2H3,(H,21,26)(H,23,27)/b22-10-/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=119.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.46256  SlogP: 1.69454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214322  Sterimol/B1: 3.12028  Sterimol/B2: 3.81169  Sterimol/B3: 4.99362
  Sterimol/B4: 7.74995  Sterimol/L: 13.3552 
 
 Surface and Volume Properties
  Accessible surface: 558.245  Positive charged surface: 367.299  Negative charged surface: 190.946  Volume: 342.875
  Hydrophobic surface: 369.276  Hydrophilic surface: 188.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.