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PUBCHEM-ZINC04830588

 MMsINC code: MMs03176749
Type: Ionized
Formula: C18H24N3O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2cc(C)c(cc2nc1N1CCOCC1)C
InChI:   InChI=1/C18H24N3O5/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/h7-8,14-17,22-23H,3-6,9H2,1-2H3/q-1/t14-,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -3.10317  SlogP: 0.63494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142728  Sterimol/B1: 2.55978  Sterimol/B2: 3.92617  Sterimol/B3: 4.46741
  Sterimol/B4: 9.2548  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 574.515  Positive charged surface: 408.069  Negative charged surface: 166.446  Volume: 337.875
  Hydrophobic surface: 419.911  Hydrophilic surface: 154.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03176748
PUBCHEM-ZINC04830588