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CHEMDIV-ZINC02433524

 MMsINC code: MMs00875496
Type: Neutral
Formula: C20H19N3O4
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCO)C2=O)c1cc(O)ccc1
InChI:   InChI=1/C20H19N3O4/c24-10-4-9-23-19(12-5-3-6-13(25)11-12)16-17(21-22-18(16)20(23)27)14-7-1-2-8-15(14)26/h1-3,5-8,11,19,24-26H,4,9-10H2,(H,21,22)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.57479  SlogP: 2.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157246  Sterimol/B1: 2.45279  Sterimol/B2: 5.25077  Sterimol/B3: 6.09934
  Sterimol/B4: 6.35675  Sterimol/L: 15.2777 
 
 Surface and Volume Properties
  Accessible surface: 581.22  Positive charged surface: 377.093  Negative charged surface: 204.127  Volume: 333.875
  Hydrophobic surface: 339.369  Hydrophilic surface: 241.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.