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CHEMBLOCK-ZINC00626429

 MMsINC code: MMs00505849
Type: Tautomer
Formula: C25H26N2O3
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)C(C
)C
InChI:   InChI=1/C25H26N2O3/c1-15(2)17-8-10-18(11-9-17)23-22(16(3)28)24(29)25(30)27(23)13-12-19-14-26-21-7-5-4-6-20(19)21/h4-11,14-15,23,26,28H,12-13H2,1-3H3/b22-16+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.72569  SlogP: 4.91387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162679  Sterimol/B1: 2.52225  Sterimol/B2: 2.59709  Sterimol/B3: 5.48841
  Sterimol/B4: 10.3057  Sterimol/L: 16.3015 
 
 Surface and Volume Properties
  Accessible surface: 656.272  Positive charged surface: 407.401  Negative charged surface: 244.714  Volume: 399.75
  Hydrophobic surface: 466.208  Hydrophilic surface: 190.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00505847
CHEMBLOCK-ZINC00626429