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ENAMINE-ZINC05168113

 MMsINC code: MMs01594431
Type: Neutral
Formula: C17H24N4O3
SMILES:   O=C1N(CC(=O)NC2(CCCC2)C#N)C(=O)NC12CCCCC2C
InChI:   InChI=1/C17H24N4O3/c1-12-6-2-3-9-17(12)14(23)21(15(24)20-17)10-13(22)19-16(11-18)7-4-5-8-16/h12H,2-10H2,1H3,(H,19,22)(H,20,24)/t12-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=39.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -3.21326  SlogP: 1.43968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761684  Sterimol/B1: 2.06352  Sterimol/B2: 4.15407  Sterimol/B3: 4.41271
  Sterimol/B4: 6.82788  Sterimol/L: 16.1378 
 
 Surface and Volume Properties
  Accessible surface: 564.933  Positive charged surface: 370.35  Negative charged surface: 194.583  Volume: 314.25
  Hydrophobic surface: 386.002  Hydrophilic surface: 178.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.