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ENAMINE-ZINC02625174

 MMsINC code: MMs01258209
Type: Neutral
Formula: C17H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(=O)NC1(CCC(C)C)C
InChI:   InChI=1/C17H29N3O3/c1-12(2)9-10-17(3)15(22)20(16(23)19-17)11-14(21)18-13-7-5-4-6-8-13/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=21.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.08005  SlogP: 2.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716915  Sterimol/B1: 2.18022  Sterimol/B2: 2.89082  Sterimol/B3: 5.75192
  Sterimol/B4: 6.72159  Sterimol/L: 16.812 
 
 Surface and Volume Properties
  Accessible surface: 607.128  Positive charged surface: 435.26  Negative charged surface: 171.869  Volume: 327.875
  Hydrophobic surface: 421.554  Hydrophilic surface: 185.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.