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PUBCHEM-ZINC05792353

 MMsINC code: MMs03387862
Type: Neutral
Formula: C16H31N5O
SMILES:   O(C)c1nc(nc(n1)NCCCCCC)NCCCCCC
InChI:   InChI=1/C16H31N5O/c1-4-6-8-10-12-17-14-19-15(21-16(20-14)22-3)18-13-11-9-7-5-2/h4-13H2,1-3H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-63.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.458 g/mol  logS: -6.048  SlogP: 3.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101275  Sterimol/B1: 2.11163  Sterimol/B2: 2.37521  Sterimol/B3: 2.37604
  Sterimol/B4: 8.08019  Sterimol/L: 24.3642 
 
 Surface and Volume Properties
  Accessible surface: 683.6  Positive charged surface: 575.845  Negative charged surface: 107.755  Volume: 340
  Hydrophobic surface: 519.391  Hydrophilic surface: 164.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.