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NCID-ZINC04778098

 MMsINC code: MMs02405295
Type: Neutral
Formula: C15H30N6O2
SMILES:   O(CCCNc1nc(nc(n1)N)NCCCOCCC)CCC
InChI:   InChI=1/C15H30N6O2/c1-3-9-22-11-5-7-17-14-19-13(16)20-15(21-14)18-8-6-12-23-10-4-2/h3-12H2,1-2H3,(H4,16,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-75.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.445 g/mol  logS: -3.316  SlogP: 1.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00744327  Sterimol/B1: 2.37512  Sterimol/B2: 2.37648  Sterimol/B3: 2.76346
  Sterimol/B4: 6.2445  Sterimol/L: 26.392 
 
 Surface and Volume Properties
  Accessible surface: 719.545  Positive charged surface: 603.425  Negative charged surface: 116.12  Volume: 340.75
  Hydrophobic surface: 479.914  Hydrophilic surface: 239.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.