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NCID-ZINC05665462

 MMsINC code: MMs02485843
Type: Ionized
Formula: C16H33N4O+
SMILES:   O=C(NCCCCCNC(=[NH2+])N)C1CC1CCCCCC
InChI:   InChI=1/C16H32N4O/c1-2-3-4-6-9-13-12-14(13)15(21)19-10-7-5-8-11-20-16(17)18/h13-14H,2-12H2,1H3,(H,19,21)(H4,17,18,20)/p+1/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=-68.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.467 g/mol  logS: -4.06475  SlogP: 0.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199183  Sterimol/B1: 3.11595  Sterimol/B2: 3.33024  Sterimol/B3: 4.00337
  Sterimol/B4: 6.48454  Sterimol/L: 22.5058 
 
 Surface and Volume Properties
  Accessible surface: 676.219  Positive charged surface: 560.828  Negative charged surface: 115.391  Volume: 337
  Hydrophobic surface: 448.961  Hydrophilic surface: 227.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs02485842
NCID-ZINC05665462