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PUBCHEM-ZINC05763259

 MMsINC code: MMs03376568
Type: Neutral
Formula: C16H33N5O4
SMILES:   O1C(OC2C(O)C(N(C(=O)CN)C)CCC2N)C(N)CCC1C(N)C
InChI:   InChI=1/C16H33N5O4/c1-8(18)12-6-4-10(20)16(24-12)25-15-9(19)3-5-11(14(15)23)21(2)13(22)7-17/h8-12,14-16,23H,3-7,17-20H2,1-2H3/t8-,9+,10-,11-,12+,14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.471 g/mol  logS: 0.182  SlogP: -2.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16431  Sterimol/B1: 2.50893  Sterimol/B2: 3.2405  Sterimol/B3: 5.38671
  Sterimol/B4: 8.55346  Sterimol/L: 13.8989 
 
 Surface and Volume Properties
  Accessible surface: 595.647  Positive charged surface: 495.626  Negative charged surface: 100.021  Volume: 350.5
  Hydrophobic surface: 321.963  Hydrophilic surface: 273.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03376569
PUBCHEM-ZINC05763259