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IBS-ZINC02221578

 MMsINC code: MMs01807283
Type: Neutral
Formula: C19H19N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1n[nH]c(c1)-c1ccc(cc1O)C
InChI:   InChI=1/C19H19N3O3/c1-12-3-8-15(18(23)9-12)16-10-17(22-21-16)19(24)20-11-13-4-6-14(25-2)7-5-13/h3-10,23H,11H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=80.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.4454  SlogP: 3.29572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336836  Sterimol/B1: 3.00065  Sterimol/B2: 3.83588  Sterimol/B3: 4.2964
  Sterimol/B4: 4.8205  Sterimol/L: 21.0054 
 
 Surface and Volume Properties
  Accessible surface: 625.985  Positive charged surface: 397.911  Negative charged surface: 228.073  Volume: 323.25
  Hydrophobic surface: 465.501  Hydrophilic surface: 160.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.