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PUBCHEM-ZINC03678462

 MMsINC code: MMs03039958
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-30-26(29)23-15-21-20-9-5-6-10-22(20)27-25(21)24(28-23)18-11-13-19(14-12-18)31-16-17-7-3-2-4-8-17/h2-14,23-24,27-28H,15-16H2,1H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.74642  SlogP: 4.88547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555986  Sterimol/B1: 2.29043  Sterimol/B2: 2.56702  Sterimol/B3: 5.2759
  Sterimol/B4: 12.062  Sterimol/L: 19.6116 
 
 Surface and Volume Properties
  Accessible surface: 731.552  Positive charged surface: 458.443  Negative charged surface: 267.526  Volume: 405.875
  Hydrophobic surface: 655.613  Hydrophilic surface: 75.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03039959
PUBCHEM-ZINC03678462