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PUBCHEM-ZINC06417855

 MMsINC code: MMs03719000
Type: Neutral
Formula: C21H31N3O6
SMILES:   O1c2c(CCC1(C(=O)NC(C(=O)NN1CCOCC1)CO)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C21H31N3O6/c1-12-13(2)18-15(14(3)17(12)26)5-6-21(4,30-18)20(28)22-16(11-25)19(27)23-24-7-9-29-10-8-24/h16,25-26H,5-11H2,1-4H3,(H,22,28)(H,23,27)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.494 g/mol  logS: -2.47452  SlogP: 0.24163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183905  Sterimol/B1: 2.25686  Sterimol/B2: 3.27369  Sterimol/B3: 6.33619
  Sterimol/B4: 9.63621  Sterimol/L: 14.909 
 
 Surface and Volume Properties
  Accessible surface: 685.297  Positive charged surface: 524.618  Negative charged surface: 160.679  Volume: 400
  Hydrophobic surface: 533.835  Hydrophilic surface: 151.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.