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ASINEX-ZINC02915970

 MMsINC code: MMs00281127
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(Nc1cc(cc(c1)C)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-12-8-13(2)10-14(9-12)19-16(22)15(21)18-4-3-6-20-7-5-17-11-20/h5,7-11H,3-4,6H2,1-2H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=60.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.20172  SlogP: 1.91134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284576  Sterimol/B1: 2.42658  Sterimol/B2: 2.81809  Sterimol/B3: 3.89372
  Sterimol/B4: 6.43299  Sterimol/L: 19.0741 
 
 Surface and Volume Properties
  Accessible surface: 594.234  Positive charged surface: 416.391  Negative charged surface: 177.844  Volume: 298.625
  Hydrophobic surface: 460.512  Hydrophilic surface: 133.722
 
 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.