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AURORAFEINCHEMIE-ZINC01685060

 MMsINC code: MMs00448779
Type: Neutral
Formula: C23H22N2O2
SMILES:   O=C(NC(C(NC(=O)C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22N2O2/c1-17(26)24-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)25-23(27)20-15-9-4-10-16-20/h2-16,21-22H,1H3,(H,24,26)(H,25,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -5.24674  SlogP: 4.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156729  Sterimol/B1: 3.39685  Sterimol/B2: 4.08136  Sterimol/B3: 6.28113
  Sterimol/B4: 7.65167  Sterimol/L: 15.7765 
 
 Surface and Volume Properties
  Accessible surface: 634.083  Positive charged surface: 352.357  Negative charged surface: 281.726  Volume: 364.125
  Hydrophobic surface: 573.305  Hydrophilic surface: 60.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.