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ASINEX-ZINC02365714

 MMsINC code: MMs00270319
Type: Neutral
Formula: C16H22N4O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCNC(=O)C)CCC
InChI:   InChI=1/C16H22N4O2/c1-4-5-16(22)18-12-6-7-14-13(10-12)19-15(20(14)3)8-9-17-11(2)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,21)(H,18,22)

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Potential Energy
Epot(MMFF94)=40.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.67181  SlogP: 2.34967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026048  Sterimol/B1: 2.73936  Sterimol/B2: 3.43519  Sterimol/B3: 3.5349
  Sterimol/B4: 7.3133  Sterimol/L: 18.9987 
 
 Surface and Volume Properties
  Accessible surface: 599.261  Positive charged surface: 429.6  Negative charged surface: 169.66  Volume: 302.625
  Hydrophobic surface: 452.546  Hydrophilic surface: 146.715
 
 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.