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PUBCHEM-ZINC05536300

 MMsINC code: MMs03301198
Type: Neutral
Formula: C18H24N4O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)C)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C18H24N4O/c1-12(2)16-7-5-15(6-8-16)11-19-22-18(23)10-9-17-13(3)20-21-14(17)4/h5-8,11-12H,9-10H2,1-4H3,(H,20,21)(H,22,23)/b19-11+

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Potential Energy
Epot(MMFF94)=72.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -4.04872  SlogP: 3.23281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475795  Sterimol/B1: 2.11294  Sterimol/B2: 2.96307  Sterimol/B3: 4.9404
  Sterimol/B4: 7.20933  Sterimol/L: 19.4671 
 
 Surface and Volume Properties
  Accessible surface: 627.563  Positive charged surface: 416.804  Negative charged surface: 210.759  Volume: 324.625
  Hydrophobic surface: 441.476  Hydrophilic surface: 186.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.