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ENAMINE-ZINC05341866

 MMsINC code: MMs01607957
Type: Neutral
Formula: C22H23N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC1(CCc1ccccc1)C
InChI:   InChI=1/C22H23N3O5/c1-22(13-12-15-6-4-3-5-7-15)20(28)25(21(29)24-22)14-18(26)23-17-10-8-16(9-11-17)19(27)30-2/h3-11H,12-14H2,1-2H3,(H,23,26)(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.771  SlogP: 2.35497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046348  Sterimol/B1: 3.03169  Sterimol/B2: 3.19955  Sterimol/B3: 4.82356
  Sterimol/B4: 9.4945  Sterimol/L: 17.2907 
 
 Surface and Volume Properties
  Accessible surface: 709.844  Positive charged surface: 440.726  Negative charged surface: 269.119  Volume: 384.125
  Hydrophobic surface: 522.461  Hydrophilic surface: 187.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.