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AURORAFEINCHEMIE-ZINC03335618

 MMsINC code: MMs00456000
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C)c1ccccc1C(=O)NC(C(C)C)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28N2O3/c1-18(2)23(27-25(29)21-16-10-11-17-22(21)31-3)26(30)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-18,23-24H,1-3H3,(H,27,29)(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.02051  SlogP: 4.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137544  Sterimol/B1: 2.19579  Sterimol/B2: 4.62932  Sterimol/B3: 7.03775
  Sterimol/B4: 7.62487  Sterimol/L: 16.7622 
 
 Surface and Volume Properties
  Accessible surface: 716.419  Positive charged surface: 447.198  Negative charged surface: 269.221  Volume: 419.125
  Hydrophobic surface: 635.368  Hydrophilic surface: 81.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.