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NIH-ZINC04411541

 MMsINC code: MMs02535707
Type: Neutral
Formula: C17H33N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C17H33N3O4/c1-8-11(4)13(20-16(23)24-17(5,6)7)15(22)19-12(14(18)21)9-10(2)3/h10-13H,8-9H2,1-7H3,(H2,18,21)(H,19,22)(H,20,23)/t11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=64.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.468 g/mol  logS: -4.07808  SlogP: 1.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106195  Sterimol/B1: 2.1079  Sterimol/B2: 2.50588  Sterimol/B3: 5.21718
  Sterimol/B4: 8.59761  Sterimol/L: 15.7714 
 
 Surface and Volume Properties
  Accessible surface: 635.435  Positive charged surface: 447.879  Negative charged surface: 187.556  Volume: 354.875
  Hydrophobic surface: 364.914  Hydrophilic surface: 270.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.