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MAYBRIDGE-ZINC01034923

 MMsINC code: MMs02151061
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-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8723 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: 0.0426363  Sterimol/B1: 2.58709  Sterimol/B2: 2.96192  Sterimol/B3: 3.03719
  Sterimol/B4: 7.22511  Sterimol/L: 13.8714 
 
 Surface and Volume Properties
  Accessible surface: 513.285  Positive charged surface: 314.481  Negative charged surface: 198.804  Volume: 277.375
  Hydrophobic surface: 438.452  Hydrophilic surface: 74.833
 
 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.