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IBS-ZINC00531246

 MMsINC code: MMs01747844
Type: Neutral
Formula: C20H21N3O2
SMILES:   Oc1ccc(cc1\C=N\N1C(=Nc2c(cccc2)C1=O)C)C(C)(C)C
InChI:   InChI=1/C20H21N3O2/c1-13-22-17-8-6-5-7-16(17)19(25)23(13)21-12-14-11-15(20(2,3)4)9-10-18(14)24/h5-12,24H,1-4H3/b21-12+

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Potential Energy
Epot(MMFF94)=120.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.75759  SlogP: 4.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701581  Sterimol/B1: 2.14203  Sterimol/B2: 2.62918  Sterimol/B3: 4.98104
  Sterimol/B4: 7.23235  Sterimol/L: 17.8644 
 
 Surface and Volume Properties
  Accessible surface: 595.15  Positive charged surface: 373.731  Negative charged surface: 221.419  Volume: 332.875
  Hydrophobic surface: 453.538  Hydrophilic surface: 141.612
 
 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.