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PUBCHEM-ZINC05763231

 MMsINC code: MMs03376515
Type: Neutral
Formula: C17H36N4O5
SMILES:   O1C(OC2C(N)C(O)C(OC)C(NC)C2O)C(N)CCC1C(N(C)C)C
InChI:   InChI=1/C17H36N4O5/c1-8(21(3)4)10-7-6-9(18)17(25-10)26-15-11(19)13(22)16(24-5)12(20-2)14(15)23/h8-17,20,22-23H,6-7,18-19H2,1-5H3/t8-,9-,10-,11+,12+,13-,14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.498 g/mol  logS: 0.42991  SlogP: -2.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121098  Sterimol/B1: 2.05634  Sterimol/B2: 4.91195  Sterimol/B3: 5.47662
  Sterimol/B4: 6.4284  Sterimol/L: 15.4236 
 
 Surface and Volume Properties
  Accessible surface: 613.971  Positive charged surface: 558.365  Negative charged surface: 55.6056  Volume: 370
  Hydrophobic surface: 450.316  Hydrophilic surface: 163.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03376516
PUBCHEM-ZINC05763231