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PUBCHEM-ZINC04536545

 MMsINC code: MMs03131155
Type: Neutral
Formula: C21H30N6O6
SMILES:   O=C1NCC(=O)N2C(CCC2)C(=O)NCC(=O)N2C(CCC2)C(=O)NCC(=O)N2C1CCC
2
InChI:   InChI=1/C21H30N6O6/c28-16-10-23-20(32)14-5-2-9-27(14)18(30)12-24-21(33)15-6-3-8-26(15)17(29)11-22-19(31)13-4-1-7-25(13)16/h13-15H,1-12H2,(H,22,31)(H,23,32)(H,24,33)/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=163.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.507 g/mol  logS: -2.11397  SlogP: -2.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746817  Sterimol/B1: 2.75686  Sterimol/B2: 3.64453  Sterimol/B3: 4.99539
  Sterimol/B4: 9.8675  Sterimol/L: 14.5893 
 
 Surface and Volume Properties
  Accessible surface: 652.988  Positive charged surface: 514.964  Negative charged surface: 138.024  Volume: 417.125
  Hydrophobic surface: 478.068  Hydrophilic surface: 174.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.