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ENAMINE-ZINC03333931

 MMsINC code: MMs01378525
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-/m1/s1

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Potential Energy
Epot(MMFF94)=95.4009 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: 0.0755924  Sterimol/B1: 2.40492  Sterimol/B2: 3.12957  Sterimol/B3: 4.86857
  Sterimol/B4: 6.05143  Sterimol/L: 16.4871 
 
 Surface and Volume Properties
  Accessible surface: 567.839  Positive charged surface: 405.581  Negative charged surface: 162.259  Volume: 319.625
  Hydrophobic surface: 418.429  Hydrophilic surface: 149.41
 
 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.