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PUBCHEM-ZINC04954717

 MMsINC code: MMs03185982
Type: Neutral
Formula: C17H26N4O3
SMILES:   O=C1N(CC(=O)NC2(CCCC2)C#N)C(=O)NC1(CCC(C)C)C
InChI:   InChI=1/C17H26N4O3/c1-12(2)6-9-16(3)14(23)21(15(24)20-16)10-13(22)19-17(11-18)7-4-5-8-17/h12H,4-10H2,1-3H3,(H,19,22)(H,20,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=41.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -3.9422  SlogP: 1.68568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824154  Sterimol/B1: 2.81126  Sterimol/B2: 3.14668  Sterimol/B3: 5.49886
  Sterimol/B4: 6.54706  Sterimol/L: 16.8585 
 
 Surface and Volume Properties
  Accessible surface: 606.444  Positive charged surface: 392.932  Negative charged surface: 213.512  Volume: 328.75
  Hydrophobic surface: 372.656  Hydrophilic surface: 233.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.