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ENAMINE-ZINC05342123

 MMsINC code: MMs01608038
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(C(C(=O)N2CCCCC2)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C17H27N3O3/c1-12-8-4-5-9-17(12)15(22)20(16(23)18-17)13(2)14(21)19-10-6-3-7-11-19/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=39.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.85534  SlogP: 1.8881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092802  Sterimol/B1: 2.51904  Sterimol/B2: 3.86308  Sterimol/B3: 4.07052
  Sterimol/B4: 6.95521  Sterimol/L: 15.5149 
 
 Surface and Volume Properties
  Accessible surface: 544.433  Positive charged surface: 398.122  Negative charged surface: 146.311  Volume: 315.125
  Hydrophobic surface: 431.78  Hydrophilic surface: 112.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.