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CHEMDIV-ZINC05717904

 MMsINC code: MMs00997244
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(cc1)C(OC)=O)CC)C
InChI:   InChI=1/C20H19N3O4/c1-4-23-11-16(17(24)15-10-5-12(2)21-18(15)23)19(25)22-14-8-6-13(7-9-14)20(26)27-3/h5-11H,4H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=82.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.12008  SlogP: 2.72182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024885  Sterimol/B1: 2.07164  Sterimol/B2: 2.40718  Sterimol/B3: 4.00038
  Sterimol/B4: 7.73313  Sterimol/L: 20.1403 
 
 Surface and Volume Properties
  Accessible surface: 637.306  Positive charged surface: 422.686  Negative charged surface: 214.62  Volume: 345.125
  Hydrophobic surface: 492.394  Hydrophilic surface: 144.912
 
 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.