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NCID-ZINC05606141

 MMsINC code: MMs02479702
Type: Neutral
Formula: C17H32N7+
SMILES:   [nH+]1c2nc(nc(NCCCC)c2[nH]c1NCCCC)NCCCC
InChI:   InChI=1/C17H31N7/c1-4-7-10-18-14-13-15(23-16(21-13)19-11-8-5-2)24-17(22-14)20-12-9-6-3/h4-12H2,1-3H3,(H4,18,19,20,21,22,23,24)/p+1

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Potential Energy
Epot(MMFF94)=-56.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.492 g/mol  logS: -5.48427  SlogP: 3.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015198  Sterimol/B1: 2.32007  Sterimol/B2: 2.37824  Sterimol/B3: 2.38392
  Sterimol/B4: 12.5255  Sterimol/L: 20.6274 
 
 Surface and Volume Properties
  Accessible surface: 719.961  Positive charged surface: 598.796  Negative charged surface: 121.166  Volume: 359.25
  Hydrophobic surface: 482.089  Hydrophilic surface: 237.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  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


MMs02479703
NCID-ZINC05606141