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CHEMDIV-ZINC06174706

 MMsINC code: MMs00998071
Type: Neutral
Formula: C24H23FN2O3
SMILES:   Fc1ccc(cc1)C1NC(CC(=N1)c1cc(OC)ccc1)c1ccc(OC)cc1O
InChI:   InChI=1/C24H23FN2O3/c1-29-18-5-3-4-16(12-18)21-14-22(20-11-10-19(30-2)13-23(20)28)27-24(26-21)15-6-8-17(25)9-7-15/h3-13,22,24,27-28H,14H2,1-2H3/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.457 g/mol  logS: -5.03258  SlogP: 4.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580277  Sterimol/B1: 3.24297  Sterimol/B2: 4.11815  Sterimol/B3: 4.45009
  Sterimol/B4: 9.9479  Sterimol/L: 19.0931 
 
 Surface and Volume Properties
  Accessible surface: 683.409  Positive charged surface: 433.769  Negative charged surface: 249.64  Volume: 386.625
  Hydrophobic surface: 609.688  Hydrophilic surface: 73.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.