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PUBCHEM-ZINC05763267

 MMsINC code: MMs03376584
Type: Neutral
Formula: C16H34N4O5
SMILES:   O1C(OC2C(N)C(O)C(OC)C(NC)C2O)C(N)CCC1C(NC)C
InChI:   InChI=1/C16H34N4O5/c1-7(19-2)9-6-5-8(17)16(24-9)25-14-10(18)12(21)15(23-4)11(20-3)13(14)22/h7-16,19-22H,5-6,17-18H2,1-4H3/t7-,8-,9+,10+,11+,12-,13-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.471 g/mol  logS: 0.56086  SlogP: -2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140448  Sterimol/B1: 3.03854  Sterimol/B2: 4.54916  Sterimol/B3: 4.79454
  Sterimol/B4: 7.38692  Sterimol/L: 13.4539 
 
 Surface and Volume Properties
  Accessible surface: 576.21  Positive charged surface: 513.548  Negative charged surface: 62.6624  Volume: 353.375
  Hydrophobic surface: 394.636  Hydrophilic surface: 181.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03376585
PUBCHEM-ZINC05763267