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PUBCHEM-ZINC06483226

 MMsINC code: MMs03759601
Type: Neutral
Formula: C17H27N4+
SMILES:   [n+]12cc([nH]c1nc(cc2C)C)CN(CC)C1CCCCC1
InChI:   InChI=1/C17H26N4/c1-4-20(16-8-6-5-7-9-16)11-15-12-21-14(3)10-13(2)18-17(21)19-15/h10,12,16H,4-9,11H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=47.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.431 g/mol  logS: -3.39974  SlogP: 3.18624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767592  Sterimol/B1: 2.19944  Sterimol/B2: 2.5196  Sterimol/B3: 5.307
  Sterimol/B4: 7.22758  Sterimol/L: 16.4084 
 
 Surface and Volume Properties
  Accessible surface: 560.757  Positive charged surface: 430.541  Negative charged surface: 130.216  Volume: 307.25
  Hydrophobic surface: 471.206  Hydrophilic surface: 89.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03759602
PUBCHEM-ZINC06483226