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ENAMINE-ZINC03308856

 MMsINC code: MMs01362692
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1nc(C)c(CN2C(=O)C(N(c3ccc(cc3)C)C2=O)C)c1C
InChI:   InChI=1/C17H19N3O3/c1-10-5-7-14(8-6-10)20-12(3)16(21)19(17(20)22)9-15-11(2)18-23-13(15)4/h5-8,12H,9H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.59452  SlogP: 3.22356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616757  Sterimol/B1: 2.98894  Sterimol/B2: 3.86705  Sterimol/B3: 4.3605
  Sterimol/B4: 6.42926  Sterimol/L: 15.602 
 
 Surface and Volume Properties
  Accessible surface: 536.807  Positive charged surface: 306.912  Negative charged surface: 229.895  Volume: 298.625
  Hydrophobic surface: 445.691  Hydrophilic surface: 91.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.