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MAYBRIDGE-ZINC01034922

 MMsINC code: MMs02151060
Type: Neutral
Formula: C16H19N3O2
SMILES:   o1nc(C)c(NC(=O)NC2CCCc3c2cccc3)c1C
InChI:   InChI=1/C16H19N3O2/c1-10-15(11(2)21-19-10)18-16(20)17-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,5,7,9H2,1-2H3,(H2,17,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=60.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.37008  SlogP: 3.58601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134286  Sterimol/B1: 2.29108  Sterimol/B2: 2.33427  Sterimol/B3: 5.69897
  Sterimol/B4: 7.21845  Sterimol/L: 13.7914 
 
 Surface and Volume Properties
  Accessible surface: 519.468  Positive charged surface: 325.52  Negative charged surface: 193.948  Volume: 276.875
  Hydrophobic surface: 456.948  Hydrophilic surface: 62.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.