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IBS-ZINC05193746

 MMsINC code: MMs01928669
Type: Neutral
Formula: C16H28N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCC(C)C)N1CC(CC(C1)C)C
InChI:   InChI=1/C16H28N6O2/c1-10(2)5-6-18-16-19-14(17)13(22(23)24)15(20-16)21-8-11(3)7-12(4)9-21/h10-12H,5-9H2,1-4H3,(H3,17,18,19,20)/t11-,12+

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Potential Energy
Epot(MMFF94)=57.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -4.46409  SlogP: 2.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105581  Sterimol/B1: 2.34919  Sterimol/B2: 2.66455  Sterimol/B3: 7.38921
  Sterimol/B4: 7.4497  Sterimol/L: 16.5172 
 
 Surface and Volume Properties
  Accessible surface: 634.265  Positive charged surface: 459.635  Negative charged surface: 174.63  Volume: 330.5
  Hydrophobic surface: 365.248  Hydrophilic surface: 269.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.