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PUBCHEM-ZINC03629168

MMsINC code: MMs03026888

Type: Neutral
Formula: C20H22N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(Cc2cc3c(cc2)cccc3)=C1CC
InChI:   InChI=1/C20H22N2O4/c1-2-17-18(22(13-26-10-9-23)20(25)21-19(17)24)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,21,24,25)

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Potential Energy
Epot(MMFF94)=76.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.49088  SlogP: 2.56457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145025  Sterimol/B1: 2.14255  Sterimol/B2: 2.19456  Sterimol/B3: 6.24549
  Sterimol/B4: 8.29471  Sterimol/L: 16.2794 
 
 Surface and Volume Properties
  Accessible surface: 589.635  Positive charged surface: 364.212  Negative charged surface: 215.34  Volume: 336
  Hydrophobic surface: 396.731  Hydrophilic surface: 192.904
 
 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.