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BACHEM-ZINC04899557

 MMsINC code: MMs00485029
Type: Neutral
Formula: C16H28N6O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C16H28N6O4/c17-10(4-1-7-20-16(18)19)13(23)21-8-2-5-11(21)14(24)22-9-3-6-12(22)15(25)26/h10-12H,1-9,17H2,(H,25,26)(H4,18,19,20)/t10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.438 g/mol  logS: -1.23974  SlogP: -1.35643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102154  Sterimol/B1: 3.7963  Sterimol/B2: 5.04271  Sterimol/B3: 5.32076
  Sterimol/B4: 5.52094  Sterimol/L: 18.6067 
 
 Surface and Volume Properties
  Accessible surface: 642.025  Positive charged surface: 480.828  Negative charged surface: 161.197  Volume: 347.125
  Hydrophobic surface: 328.674  Hydrophilic surface: 313.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00485030
BACHEM-ZINC04899557