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ASINEX-ZINC04967445

 MMsINC code: MMs00416279
Type: Neutral
Formula: C16H26N4O2
SMILES:   O(C)c1nc(nc(c1)C)N1CC(CCC1)C(=O)NCC(C)C
InChI:   InChI=1/C16H26N4O2/c1-11(2)9-17-15(21)13-6-5-7-20(10-13)16-18-12(3)8-14(19-16)22-4/h8,11,13H,5-7,9-10H2,1-4H3,(H,17,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -2.7041  SlogP: 1.78222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789626  Sterimol/B1: 2.76941  Sterimol/B2: 4.54388  Sterimol/B3: 5.06539
  Sterimol/B4: 6.59488  Sterimol/L: 16.2129 
 
 Surface and Volume Properties
  Accessible surface: 593.469  Positive charged surface: 456.938  Negative charged surface: 136.531  Volume: 313.625
  Hydrophobic surface: 476.213  Hydrophilic surface: 117.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.