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PUBCHEM-ZINC05763258

 MMsINC code: MMs03376566
Type: Neutral
Formula: C15H32N4O4
SMILES:   O1C(OC2CC(N)C(OC)C(NC)C2O)C(N)CCC1C(N)C
InChI:   InChI=1/C15H32N4O4/c1-7(16)10-5-4-8(17)15(22-10)23-11-6-9(18)14(21-3)12(19-2)13(11)20/h7-15,19-20H,4-6,16-18H2,1-3H3/t7-,8-,9-,10+,11+,12+,13+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: 0.23213  SlogP: -1.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166099  Sterimol/B1: 2.21425  Sterimol/B2: 3.39554  Sterimol/B3: 5.32585
  Sterimol/B4: 7.96608  Sterimol/L: 13.4677 
 
 Surface and Volume Properties
  Accessible surface: 567.923  Positive charged surface: 497.625  Negative charged surface: 70.298  Volume: 329.875
  Hydrophobic surface: 346.828  Hydrophilic surface: 221.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03376567
PUBCHEM-ZINC05763258