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PUBCHEM-ZINC05667303

 MMsINC code: MMs03340558
Type: Neutral
Formula: C17H26N5O+
SMILES:   O=C(NC1CCCCC1)C(\C(=N\CCC[n+]1cc[nH]c1)\C)C#N
InChI:   InChI=1/C17H25N5O/c1-14(20-8-5-10-22-11-9-19-13-22)16(12-18)17(23)21-15-6-3-2-4-7-15/h9,11,13,15-16H,2-8,10H2,1H3,(H,21,23)/p+1/b20-14+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=42.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -2.27153  SlogP: 2.00828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464431  Sterimol/B1: 2.16376  Sterimol/B2: 2.51329  Sterimol/B3: 5.42196
  Sterimol/B4: 5.50426  Sterimol/L: 19.7712 
 
 Surface and Volume Properties
  Accessible surface: 627.662  Positive charged surface: 503.859  Negative charged surface: 123.803  Volume: 324.625
  Hydrophobic surface: 425.715  Hydrophilic surface: 201.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03340559
PUBCHEM-ZINC05667303