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CHEMDIV-ZINC04711938

 MMsINC code: MMs00943355
Type: Ionized
Formula: C20H36N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CCCCC1)C1CCCCCC1
InChI:   InChI=1/C20H35N3O2/c24-19-15-17(16-23(19)18-9-4-1-2-5-10-18)20(25)21-11-8-14-22-12-6-3-7-13-22/h17-18H,1-16H2,(H,21,25)/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=13.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -2.43271  SlogP: 1.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451114  Sterimol/B1: 2.88993  Sterimol/B2: 3.74097  Sterimol/B3: 4.80446
  Sterimol/B4: 6.0811  Sterimol/L: 19.7772 
 
 Surface and Volume Properties
  Accessible surface: 672.585  Positive charged surface: 562.078  Negative charged surface: 110.507  Volume: 375.125
  Hydrophobic surface: 579.22  Hydrophilic surface: 93.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00943354
CHEMDIV-ZINC04711938