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IBS-ZINC04740344

 MMsINC code: MMs01891263
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2cc(\N=C/3\c4cc(OC)cc5c4N(C\3=O)C(CC5C)(C)C)ccc2OC1
InChI:   InChI=1/C22H22N2O4/c1-12-10-22(2,3)24-20-15(12)8-14(26-4)9-16(20)19(21(24)25)23-13-5-6-17-18(7-13)28-11-27-17/h5-9,12H,10-11H2,1-4H3/b23-19+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.41412  SlogP: 4.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737939  Sterimol/B1: 2.70994  Sterimol/B2: 2.72277  Sterimol/B3: 4.58656
  Sterimol/B4: 7.79102  Sterimol/L: 15.5548 
 
 Surface and Volume Properties
  Accessible surface: 584.464  Positive charged surface: 402.564  Negative charged surface: 181.901  Volume: 354.375
  Hydrophobic surface: 420.78  Hydrophilic surface: 163.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.