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CHEMDIV-ZINC04872413

 MMsINC code: MMs00958941
Type: Ionized
Formula: C26H50N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCCC[NH+]1CCCCC1CC)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C26H49N3O2/c1-7-22-11-8-9-17-29(22)18-10-16-27-25(31)23(19(2)3)28-24(30)20-12-14-21(15-13-20)26(4,5)6/h19-23H,7-18H2,1-6H3,(H,27,31)(H,28,30)/p+1/t20-,21-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=50.0044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.705 g/mol  logS: -5.94023  SlogP: 3.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391201  Sterimol/B1: 3.47156  Sterimol/B2: 4.11211  Sterimol/B3: 5.57935
  Sterimol/B4: 8.39871  Sterimol/L: 21.1664 
 
 Surface and Volume Properties
  Accessible surface: 832.097  Positive charged surface: 657.056  Negative charged surface: 175.041  Volume: 490.75
  Hydrophobic surface: 661.649  Hydrophilic surface: 170.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00958940
CHEMDIV-ZINC04872413