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ASINEX-ZINC04511985

 MMsINC code: MMs00346492
Type: Neutral
Formula: C19H19N3O3
SMILES:   Oc1c(cc(cc1NC(=O)CC1=NN(C)C(=O)c2c1cccc2)C)C
InChI:   InChI=1/C19H19N3O3/c1-11-8-12(2)18(24)16(9-11)20-17(23)10-15-13-6-4-5-7-14(13)19(25)22(3)21-15/h4-9,24H,10H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=115.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.23625  SlogP: 2.82754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299418  Sterimol/B1: 2.53021  Sterimol/B2: 2.82317  Sterimol/B3: 4.2739
  Sterimol/B4: 7.51753  Sterimol/L: 17.3063 
 
 Surface and Volume Properties
  Accessible surface: 593.43  Positive charged surface: 398.704  Negative charged surface: 194.726  Volume: 323.125
  Hydrophobic surface: 476.763  Hydrophilic surface: 116.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.