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ENAMINE-ZINC03497404

 MMsINC code: MMs01474566
Type: Neutral
Formula: C23H24N2O4
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC(CCc2ccccc2)C)=O)c1C
InChI:   InChI=1/C23H24N2O4/c1-16(13-14-18-9-5-3-6-10-18)24-20(26)15-28-23(27)21-17(2)29-25-22(21)19-11-7-4-8-12-19/h3-12,16H,13-15H2,1-2H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.65245  SlogP: 3.94429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537908  Sterimol/B1: 2.03501  Sterimol/B2: 3.71139  Sterimol/B3: 4.05849
  Sterimol/B4: 10.1484  Sterimol/L: 18.3736 
 
 Surface and Volume Properties
  Accessible surface: 713.96  Positive charged surface: 396.481  Negative charged surface: 317.48  Volume: 388
  Hydrophobic surface: 597.815  Hydrophilic surface: 116.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.