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FDA-ZINC03830240

 MMsINC code: MMs01726019
Type: Neutral
Formula: C17H35N5O6
SMILES:   O1C(OC2C(N)C(O)C(OC)C(N(C(=O)CN)C)C2O)C(N)CCC1C(N)C
InChI:   InChI=1/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13+,14+,15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=371.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.496 g/mol  logS: 0.64544  SlogP: -3.5854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244756  Sterimol/B1: 2.50684  Sterimol/B2: 3.7471  Sterimol/B3: 5.37997
  Sterimol/B4: 7.84133  Sterimol/L: 15.0725 
 
 Surface and Volume Properties
  Accessible surface: 566.324  Positive charged surface: 495.376  Negative charged surface: 70.9482  Volume: 369.5
  Hydrophobic surface: 332.071  Hydrophilic surface: 234.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs01726020
FDA-ZINC03830240