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FDA-ZINC08101120

 MMsINC code: MMs01727642
Type: Ionized
Formula: C19H43N5O7+4
SMILES:   O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C([NH3+])CC2[NH3+])C([NH3+
])CCC1C[NH3+]
InChI:   InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+4/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.581 g/mol  logS: 0.8712  SlogP: -6.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267544  Sterimol/B1: 4.05177  Sterimol/B2: 4.06826  Sterimol/B3: 5.59771
  Sterimol/B4: 8.22378  Sterimol/L: 13.8669 
 
 Surface and Volume Properties
  Accessible surface: 640.904  Positive charged surface: 599.598  Negative charged surface: 41.3065  Volume: 429.25
  Hydrophobic surface: 382.173  Hydrophilic surface: 258.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 4
  Chiral centers: 12
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01727641
FDA-ZINC08101120