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NIH-ZINC04411543

 MMsINC code: MMs02535709
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)=65.9775 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: 0.0748419  Sterimol/B1: 1.99303  Sterimol/B2: 3.06301  Sterimol/B3: 4.32045
  Sterimol/B4: 9.36175  Sterimol/L: 16.7415 
 
 Surface and Volume Properties
  Accessible surface: 618.585  Positive charged surface: 425.771  Negative charged surface: 192.814  Volume: 354.625
  Hydrophobic surface: 348.481  Hydrophilic surface: 270.104
 
 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.