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AURORAFEINCHEMIE-ZINC05861863

 MMsINC code: MMs00476554
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C)c1ccccc1C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C22H23N3O5/c1-29-19-10-6-4-8-16(19)21(27)24-13-20(26)25-18(22(28)30-2)11-14-12-23-17-9-5-3-7-15(14)17/h3-10,12,18,23H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.2814  SlogP: 1.80677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118439  Sterimol/B1: 2.65821  Sterimol/B2: 5.36931  Sterimol/B3: 6.8778
  Sterimol/B4: 7.91659  Sterimol/L: 16.9448 
 
 Surface and Volume Properties
  Accessible surface: 718.266  Positive charged surface: 482.485  Negative charged surface: 232.086  Volume: 387.125
  Hydrophobic surface: 568.958  Hydrophilic surface: 149.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.