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ASINEX-ZINC02995014

 MMsINC code: MMs00282946
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-12-4-5-14(10-13(12)2)19-16(22)15(21)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=68.3244 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: 0.0263527  Sterimol/B1: 3.0665  Sterimol/B2: 3.72626  Sterimol/B3: 3.83843
  Sterimol/B4: 5.02111  Sterimol/L: 19.3777 
 
 Surface and Volume Properties
  Accessible surface: 596.076  Positive charged surface: 412.255  Negative charged surface: 183.821  Volume: 296.125
  Hydrophobic surface: 459.109  Hydrophilic surface: 136.967
 
 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.