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PUBCHEM-ZINC01855005

 MMsINC code: MMs02827854
Type: Ionized
Formula: C16H30N3O2+
SMILES:   O=C1N(CC[NH+](CC)CC)C(=O)NC1(C)C1CCCCC1
InChI:   InChI=1/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H,17,21)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=13.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.435 g/mol  logS: -3.06399  SlogP: 0.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11458  Sterimol/B1: 2.48469  Sterimol/B2: 4.25195  Sterimol/B3: 5.48207
  Sterimol/B4: 6.12206  Sterimol/L: 15.4236 
 
 Surface and Volume Properties
  Accessible surface: 568.934  Positive charged surface: 429.562  Negative charged surface: 139.372  Volume: 316.875
  Hydrophobic surface: 417.258  Hydrophilic surface: 151.676
 
 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:


MMs02827853
PUBCHEM-ZINC01855005