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PUBCHEM-ZINC00385580

 MMsINC code: MMs02669824
Type: Neutral
Formula: C16H21N3O3
SMILES:   O(C)c1cc(NC(=O)c2n(nc(c2)CCC)C)ccc1OC
InChI:   InChI=1/C16H21N3O3/c1-5-6-12-9-13(19(2)18-12)16(20)17-11-7-8-14(21-3)15(10-11)22-4/h7-10H,5-6H2,1-4H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=74.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.96898  SlogP: 3.00127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240957  Sterimol/B1: 2.72098  Sterimol/B2: 3.23332  Sterimol/B3: 4.52599
  Sterimol/B4: 6.83822  Sterimol/L: 18.4776 
 
 Surface and Volume Properties
  Accessible surface: 590.046  Positive charged surface: 462.752  Negative charged surface: 127.294  Volume: 299.625
  Hydrophobic surface: 498.923  Hydrophilic surface: 91.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.