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PUBCHEM-ZINC05804310

 MMsINC code: MMs03392410
Type: Neutral
Formula: C19H24N5O2+
SMILES:   O=C1N(CC(C)C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C19H23N5O2/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/h5-8,12H,9-11H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=70.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -4.05701  SlogP: 2.69672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086306  Sterimol/B1: 2.23007  Sterimol/B2: 3.63971  Sterimol/B3: 5.9781
  Sterimol/B4: 6.33228  Sterimol/L: 17.4282 
 
 Surface and Volume Properties
  Accessible surface: 610.011  Positive charged surface: 446.118  Negative charged surface: 163.893  Volume: 344.25
  Hydrophobic surface: 481.268  Hydrophilic surface: 128.743
 
 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.