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LOPAC-ZINC02507636

 MMsINC code: MMs02125649
Type: Neutral
Formula: C24H22N2O3
SMILES:   Oc1ccc(cc1)-c1n(nc(-c2ccc(O)cc2)c1CCC)-c1ccc(O)cc1
InChI:   InChI=1/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=116.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -6.43421  SlogP: 5.27557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724843  Sterimol/B1: 2.2133  Sterimol/B2: 2.47009  Sterimol/B3: 4.23765
  Sterimol/B4: 9.6332  Sterimol/L: 16.1531 
 
 Surface and Volume Properties
  Accessible surface: 648.494  Positive charged surface: 394.271  Negative charged surface: 254.222  Volume: 378.5
  Hydrophobic surface: 453.683  Hydrophilic surface: 194.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.