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PUBCHEM-ZINC00220432

 MMsINC code: MMs02641638
Type: Neutral
Formula: C16H27N3O2
SMILES:   O=C1N(CC(C1)C(=O)N1CCN(CC1)C)C1CCCCC1
InChI:   InChI=1/C16H27N3O2/c1-17-7-9-18(10-8-17)16(21)13-11-15(20)19(12-13)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=48.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -1.02881  SlogP: 0.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051484  Sterimol/B1: 2.76775  Sterimol/B2: 3.14081  Sterimol/B3: 3.90217
  Sterimol/B4: 4.94969  Sterimol/L: 17.648 
 
 Surface and Volume Properties
  Accessible surface: 545.836  Positive charged surface: 458.099  Negative charged surface: 87.7367  Volume: 298.75
  Hydrophobic surface: 487.349  Hydrophilic surface: 58.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02641639
PUBCHEM-ZINC00220432