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IBS-ZINC04027631

 MMsINC code: MMs01875359
Type: Neutral
Formula: C16H29N5O5
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C16H29N5O5/c1-16(2,3)26-15(25)21-9-5-7-11(21)12(22)20-10(13(23)24)6-4-8-19-14(17)18/h10-11H,4-9H2,1-3H3,(H,20,22)(H,23,24)(H4,17,18,19)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.438 g/mol  logS: -2.16044  SlogP: 0.21857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123697  Sterimol/B1: 2.87157  Sterimol/B2: 3.57342  Sterimol/B3: 6.21733
  Sterimol/B4: 8.00492  Sterimol/L: 16.7126 
 
 Surface and Volume Properties
  Accessible surface: 676.181  Positive charged surface: 495.999  Negative charged surface: 180.181  Volume: 355.25
  Hydrophobic surface: 356.96  Hydrophilic surface: 319.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.