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IBS-ZINC00532507

 MMsINC code: MMs01748267
Type: Neutral
Formula: C21H23N3O2
SMILES:   Oc1ccc(cc1\C=N\N1C(=Nc2c(cccc2)C1=O)CC)C(C)(C)C
InChI:   InChI=1/C21H23N3O2/c1-5-19-23-17-9-7-6-8-16(17)20(26)24(19)22-13-14-12-15(21(2,3)4)10-11-18(14)25/h6-13,25H,5H2,1-4H3/b22-13+

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Potential Energy
Epot(MMFF94)=120.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.95936  SlogP: 4.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775612  Sterimol/B1: 2.48147  Sterimol/B2: 2.93508  Sterimol/B3: 5.36182
  Sterimol/B4: 8.68047  Sterimol/L: 17.8046 
 
 Surface and Volume Properties
  Accessible surface: 622.917  Positive charged surface: 405.26  Negative charged surface: 217.657  Volume: 350.5
  Hydrophobic surface: 470.505  Hydrophilic surface: 152.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.