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ENAMINE-ZINC03333929

 MMsINC code: MMs01378524
Type: Neutral
Formula: C17H27N3O4
SMILES:   O1C(CN(CC1C)C(=O)CN1C(=O)C2(NC1=O)CCCCCC2)C
InChI:   InChI=1/C17H27N3O4/c1-12-9-19(10-13(2)24-12)14(21)11-20-15(22)17(18-16(20)23)7-5-3-4-6-8-17/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13+

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Potential Energy
Epot(MMFF94)=90.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -3.03333  SlogP: 1.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570591  Sterimol/B1: 2.43232  Sterimol/B2: 3.83584  Sterimol/B3: 4.11664
  Sterimol/B4: 7.17448  Sterimol/L: 16.39 
 
 Surface and Volume Properties
  Accessible surface: 582.902  Positive charged surface: 415.051  Negative charged surface: 167.852  Volume: 321.375
  Hydrophobic surface: 427.889  Hydrophilic surface: 155.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.