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PUBCHEM-ZINC00253209

 MMsINC code: MMs02645825
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(Nc1ccc(cc1)C)Nc1n(nc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C19H28N4O/c1-13-8-10-14(11-9-13)20-17(24)21-16-12-15(18(2,3)4)22-23(16)19(5,6)7/h8-12H,1-7H3,(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=85.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -4.26761  SlogP: 5.19952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613676  Sterimol/B1: 3.63295  Sterimol/B2: 3.83092  Sterimol/B3: 4.79858
  Sterimol/B4: 6.87905  Sterimol/L: 16.0988 
 
 Surface and Volume Properties
  Accessible surface: 630.085  Positive charged surface: 415.659  Negative charged surface: 214.426  Volume: 345.75
  Hydrophobic surface: 487.249  Hydrophilic surface: 142.836
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.