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NCID-ZINC04353494

 MMsINC code: MMs02383837
Type: Neutral
Formula: C15H30N8+2
SMILES:   [NH+](CCCNc1nc(nc2[nH]ncc12)NCCC[NH+](C)C)(C)C
InChI:   InChI=1/C15H28N8/c1-22(2)9-5-7-16-13-12-11-18-21-14(12)20-15(19-13)17-8-6-10-23(3)4/h11H,5-10H2,1-4H3,(H3,16,17,18,19,20,21)/p+2

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Potential Energy
Epot(MMFF94)=4.50533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.461 g/mol  logS: -1.99142  SlogP: -1.7541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218614  Sterimol/B1: 2.13778  Sterimol/B2: 2.52695  Sterimol/B3: 3.97394
  Sterimol/B4: 10.3378  Sterimol/L: 19.8276 
 
 Surface and Volume Properties
  Accessible surface: 669.877  Positive charged surface: 617.766  Negative charged surface: 46.2648  Volume: 339.375
  Hydrophobic surface: 416.07  Hydrophilic surface: 253.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02383838
NCID-ZINC04353494