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PUBCHEM-ZINC04830588

 MMsINC code: MMs03176748
Type: Neutral
Formula: C18H25N3O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1N1CCOCC1)C
InChI:   InChI=1/C18H25N3O5/c1-10-7-12-13(8-11(10)2)21(17-16(24)15(23)14(9-22)26-17)18(19-12)20-3-5-25-6-4-20/h7-8,14-17,22-24H,3-6,9H2,1-2H3/t14-,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -3.03165  SlogP: 0.19674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11451  Sterimol/B1: 2.39036  Sterimol/B2: 3.79019  Sterimol/B3: 4.40516
  Sterimol/B4: 10.1119  Sterimol/L: 13.9192 
 
 Surface and Volume Properties
  Accessible surface: 593.108  Positive charged surface: 444.072  Negative charged surface: 149.037  Volume: 333.25
  Hydrophobic surface: 415.873  Hydrophilic surface: 177.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03176749
PUBCHEM-ZINC04830588