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PUBCHEM-ZINC05625024

 MMsINC code: MMs03327579
Type: Ionized
Formula: C19H36N3O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)CC(C)C)NC1CCCCC1
InChI:   InChI=1/C19H35N3O/c1-14(2)13-22-17-9-6-10-18(22)12-16(11-17)21-19(23)20-15-7-4-3-5-8-15/h14-18H,3-13H2,1-2H3,(H2,20,21,23)/p+1/t16-,17-,18+

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Potential Energy
Epot(MMFF94)=-3.85747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.517 g/mol  logS: -2.98625  SlogP: 2.2427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057164  Sterimol/B1: 2.34056  Sterimol/B2: 3.55279  Sterimol/B3: 4.20347
  Sterimol/B4: 7.63706  Sterimol/L: 18.6861 
 
 Surface and Volume Properties
  Accessible surface: 618.534  Positive charged surface: 503.613  Negative charged surface: 114.92  Volume: 355.625
  Hydrophobic surface: 524.039  Hydrophilic surface: 94.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03327578
PUBCHEM-ZINC05625024