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PUBCHEM-ZINC01845126

 MMsINC code: MMs02823599
Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)c1ccc(N=NN(Cc2ccc(cc2)C(C)(C)C)C)cc1
InChI:   InChI=1/C19H23N3O2/c1-19(2,3)16-9-5-14(6-10-16)13-22(4)21-20-17-11-7-15(8-12-17)18(23)24/h5-12H,13H2,1-4H3,(H,23,24)/b21-20+

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Potential Energy
Epot(MMFF94)=91.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.98357  SlogP: 5.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718376  Sterimol/B1: 3.65462  Sterimol/B2: 4.02584  Sterimol/B3: 4.12694
  Sterimol/B4: 6.3484  Sterimol/L: 17.9968 
 
 Surface and Volume Properties
  Accessible surface: 621.109  Positive charged surface: 400.944  Negative charged surface: 220.165  Volume: 331.875
  Hydrophobic surface: 458.194  Hydrophilic surface: 162.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02823600
PUBCHEM-ZINC01845126