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PUBCHEM-ZINC00385583

 MMsINC code: MMs02669827
Type: Neutral
Formula: C19H19N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)c1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C19H19N3O3/c1-13-16(12-20-22(13)14-7-5-4-6-8-14)19(23)21-17-10-9-15(24-2)11-18(17)25-3/h4-12H,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=115.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.92293  SlogP: 3.45022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281398  Sterimol/B1: 2.86244  Sterimol/B2: 2.94979  Sterimol/B3: 3.79011
  Sterimol/B4: 7.48957  Sterimol/L: 19.049 
 
 Surface and Volume Properties
  Accessible surface: 600.739  Positive charged surface: 409.41  Negative charged surface: 191.329  Volume: 322.375
  Hydrophobic surface: 537.414  Hydrophilic surface: 63.325
 
 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.