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ASINEX-ZINC04965979

 MMsINC code: MMs00414878
Type: Neutral
Formula: C16H26N4O
SMILES:   O=C(NCCC(C)C)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C16H26N4O/c1-12(2)4-8-17-15(21)14-6-10-20(11-7-14)16-18-9-5-13(3)19-16/h5,9,12,14H,4,6-8,10-11H2,1-3H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=48.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.411 g/mol  logS: -3.17113  SlogP: 2.16372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244321  Sterimol/B1: 2.28971  Sterimol/B2: 2.67417  Sterimol/B3: 3.28408
  Sterimol/B4: 6.8025  Sterimol/L: 18.696 
 
 Surface and Volume Properties
  Accessible surface: 589.982  Positive charged surface: 460.672  Negative charged surface: 129.31  Volume: 305.625
  Hydrophobic surface: 481.608  Hydrophilic surface: 108.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.