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IBS-ZINC02230037

 MMsINC code: MMs01810015
Type: Neutral
Formula: C20H19N3O3
SMILES:   Oc1ccccc1-c1[nH]nc2c1C(N(CCCO)C2=O)c1ccccc1
InChI:   InChI=1/C20H19N3O3/c24-12-6-11-23-19(13-7-2-1-3-8-13)16-17(21-22-18(16)20(23)26)14-9-4-5-10-15(14)25/h1-5,7-10,19,24-25H,6,11-12H2,(H,21,22)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=117.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.93674  SlogP: 2.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147402  Sterimol/B1: 2.50998  Sterimol/B2: 3.12899  Sterimol/B3: 4.71614
  Sterimol/B4: 8.37236  Sterimol/L: 15.2809 
 
 Surface and Volume Properties
  Accessible surface: 578.192  Positive charged surface: 377.075  Negative charged surface: 201.116  Volume: 329
  Hydrophobic surface: 379.828  Hydrophilic surface: 198.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.