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NCID-ZINC05368446

 MMsINC code: MMs02454801
Type: Tautomer
Formula: C18H44N3+3
SMILES:   [NH+](CCCC([NH2+]C(CCC[NH+](CC)CC)C)C)(CC)CC
InChI:   InChI=1/C18H41N3/c1-7-20(8-2)15-11-13-17(5)19-18(6)14-12-16-21(9-3)10-4/h17-19H,7-16H2,1-6H3/p+3/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.571 g/mol  logS: -1.85043  SlogP: -0.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749125  Sterimol/B1: 2.34138  Sterimol/B2: 3.6598  Sterimol/B3: 5.39788
  Sterimol/B4: 7.4393  Sterimol/L: 20.277 
 
 Surface and Volume Properties
  Accessible surface: 685.88  Positive charged surface: 562.64  Negative charged surface: 123.239  Volume: 383.5
  Hydrophobic surface: 518.482  Hydrophilic surface: 167.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02454800
NCID-ZINC05368446