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PUBCHEM-ZINC05996403

 MMsINC code: MMs03480410
Type: Neutral
Formula: C17H35N5O5
SMILES:   O1C(OC2C(O)C(N(C(=O)CN)C)C(OC)CC2N)C(N)CCC1CNC
InChI:   InChI=1/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.497 g/mol  logS: 0.49276  SlogP: -2.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276313  Sterimol/B1: 2.25053  Sterimol/B2: 3.38846  Sterimol/B3: 7.28089
  Sterimol/B4: 8.02557  Sterimol/L: 12.9857 
 
 Surface and Volume Properties
  Accessible surface: 621.486  Positive charged surface: 545.587  Negative charged surface: 75.8997  Volume: 369
  Hydrophobic surface: 442.447  Hydrophilic surface: 179.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03480411
PUBCHEM-ZINC05996403