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AURORAFEINCHEMIE-ZINC02097105

 MMsINC code: MMs00449726
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C23H23N3O4/c1-25-12-20(27)26-17(23(25)28)11-15-14-6-4-5-7-16(14)24-21(15)22(26)13-8-9-18(29-2)19(10-13)30-3/h4-10,17,22,24H,11-12H2,1-3H3/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.13579  SlogP: 2.59527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230587  Sterimol/B1: 2.03084  Sterimol/B2: 4.09779  Sterimol/B3: 5.37594
  Sterimol/B4: 12.3666  Sterimol/L: 14.4057 
 
 Surface and Volume Properties
  Accessible surface: 646.663  Positive charged surface: 492.276  Negative charged surface: 150.076  Volume: 374.75
  Hydrophobic surface: 559.778  Hydrophilic surface: 86.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.