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FDA-ZINC08101187

 MMsINC code: MMs01727729
Type: Neutral
Formula: C19H37N5O7
SMILES:   O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CC=C1CN
InChI:   InChI=1/C19H37N5O7/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/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,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)=161.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.533 g/mol  logS: 0.84567  SlogP: -3.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187434  Sterimol/B1: 3.52206  Sterimol/B2: 4.71411  Sterimol/B3: 4.96684
  Sterimol/B4: 7.49445  Sterimol/L: 15.33 
 
 Surface and Volume Properties
  Accessible surface: 667.119  Positive charged surface: 556.2  Negative charged surface: 110.919  Volume: 415
  Hydrophobic surface: 352.82  Hydrophilic surface: 314.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 11
 
 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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Ions/Tautomers related molecules


MMs01727730
FDA-ZINC08101187