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PUBCHEM-ZINC05625063

 MMsINC code: MMs03327649
Type: Ionized
Formula: C15H26N5O3+
SMILES:   O=C1NC(=O)N(CC(C)C)C(NC(=O)CN2CC[NH+](CC2)C)=C1
InChI:   InChI=1/C15H25N5O3/c1-11(2)9-20-12(8-13(21)17-15(20)23)16-14(22)10-19-6-4-18(3)5-7-19/h8,11H,4-7,9-10H2,1-3H3,(H,16,22)(H,17,21,23)/p+1

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Potential Energy
Epot(MMFF94)=27.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.405 g/mol  logS: -1.48537  SlogP: -2.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14251  Sterimol/B1: 2.88419  Sterimol/B2: 3.39682  Sterimol/B3: 4.39689
  Sterimol/B4: 7.92266  Sterimol/L: 14.3275 
 
 Surface and Volume Properties
  Accessible surface: 566.525  Positive charged surface: 429.661  Negative charged surface: 136.864  Volume: 318.625
  Hydrophobic surface: 331.971  Hydrophilic surface: 234.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03327648
PUBCHEM-ZINC05625063