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PUBCHEM-ZINC05824947

 MMsINC code: MMs03402258
Type: Neutral
Formula: C16H28N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH2+]CC3)N(C1=2)CCCCCC)C
InChI:   InChI=1/C16H26N6O2/c1-3-4-5-6-9-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21-10-7-17-8-11-21/h17H,3-11H2,1-2H3,(H,19,23,24)/p+2

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Potential Energy
Epot(MMFF94)=25.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -2.71443  SlogP: -1.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074167  Sterimol/B1: 2.21079  Sterimol/B2: 4.50823  Sterimol/B3: 6.87301
  Sterimol/B4: 6.89833  Sterimol/L: 15.701 
 
 Surface and Volume Properties
  Accessible surface: 610.758  Positive charged surface: 517.759  Negative charged surface: 92.9985  Volume: 333.75
  Hydrophobic surface: 393.723  Hydrophilic surface: 217.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.