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PUBCHEM-ZINC05705521

 MMsINC code: MMs03354510
Type: Neutral
Formula: C19H22N5O2+
SMILES:   O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C19H21N5O2/c1-12(2)11-24-17(25)15-16(21(4)19(24)26)20-18-22(9-10-23(15)18)14-8-6-5-7-13(14)3/h5-8H,1,9-11H2,2-4H3/p+1

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Potential Energy
Epot(MMFF94)=67.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -3.83944  SlogP: 2.61682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100791  Sterimol/B1: 2.25481  Sterimol/B2: 3.81789  Sterimol/B3: 6.00229
  Sterimol/B4: 6.0911  Sterimol/L: 16.6086 
 
 Surface and Volume Properties
  Accessible surface: 603.11  Positive charged surface: 429.438  Negative charged surface: 173.672  Volume: 339.625
  Hydrophobic surface: 472.822  Hydrophilic surface: 130.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.