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ENAMINE-ZINC06650087

 MMsINC code: MMs01691105
Type: Neutral
Formula: C19H19N3O3
SMILES:   O(C(C(=O)N(C)C)c1ccccc1)C(=O)c1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C19H19N3O3/c1-13-9-10-22-12-15(20-16(22)11-13)19(24)25-17(18(23)21(2)3)14-7-5-4-6-8-14/h4-12,17H,1-3H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.31525  SlogP: 2.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686901  Sterimol/B1: 3.34872  Sterimol/B2: 4.31562  Sterimol/B3: 4.59032
  Sterimol/B4: 6.41284  Sterimol/L: 16.323 
 
 Surface and Volume Properties
  Accessible surface: 610.062  Positive charged surface: 376.123  Negative charged surface: 233.939  Volume: 325.375
  Hydrophobic surface: 519.678  Hydrophilic surface: 90.384
 
 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.