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PUBCHEM-ZINC06298118

 MMsINC code: MMs03664350
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(Nc1ccccc1)NN=C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C17H25N3O/c1-17(2,3)13-9-11-15(12-10-13)19-20-16(21)18-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H2,18,20,21)/b19-15-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -4.85855  SlogP: 4.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515311  Sterimol/B1: 2.06578  Sterimol/B2: 3.34556  Sterimol/B3: 4.17254
  Sterimol/B4: 5.63385  Sterimol/L: 17.8967 
 
 Surface and Volume Properties
  Accessible surface: 556.089  Positive charged surface: 362.951  Negative charged surface: 193.138  Volume: 300.75
  Hydrophobic surface: 430.062  Hydrophilic surface: 126.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.