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ASINEX-ZINC04965980

 MMsINC code: MMs00414879
Type: Neutral
Formula: C16H26N4O
SMILES:   O=C(NC(CC)(C)C)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C16H26N4O/c1-5-16(3,4)19-14(21)13-7-10-20(11-8-13)15-17-9-6-12(2)18-15/h6,9,13H,5,7-8,10-11H2,1-4H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=68.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.411 g/mol  logS: -2.79511  SlogP: 2.30622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407221  Sterimol/B1: 2.98549  Sterimol/B2: 3.06647  Sterimol/B3: 3.90961
  Sterimol/B4: 5.41367  Sterimol/L: 17.3534 
 
 Surface and Volume Properties
  Accessible surface: 563.604  Positive charged surface: 434.342  Negative charged surface: 129.262  Volume: 302.375
  Hydrophobic surface: 460.525  Hydrophilic surface: 103.079
 
 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.