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IFLAB-ZINC01806961

 MMsINC code: MMs01987123
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1c2c(ccc(OCCCC)c2)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C
InChI:   InChI=1/C23H22N2O3/c1-3-4-12-27-19-10-11-20-21(13-19)28-16(2)22(23(20)26)17-14-24-25(15-17)18-8-6-5-7-9-18/h5-11,13-15H,3-4,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.81393  SlogP: 5.0575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221092  Sterimol/B1: 3.00325  Sterimol/B2: 3.60589  Sterimol/B3: 3.92513
  Sterimol/B4: 6.11106  Sterimol/L: 22.7426 
 
 Surface and Volume Properties
  Accessible surface: 675.118  Positive charged surface: 413.501  Negative charged surface: 261.617  Volume: 368.125
  Hydrophobic surface: 589.974  Hydrophilic surface: 85.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.