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AURORAFEINCHEMIE-ZINC02113754

 MMsINC code: MMs00450496
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(CC)c1ccc(cc1OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C24H25N3O4/c1-4-31-19-10-9-14(11-20(19)30-3)23-22-16(15-7-5-6-8-17(15)25-22)12-18-24(29)26(2)13-21(28)27(18)23/h5-11,18,23,25H,4,12-13H2,1-3H3/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.463  SlogP: 2.98537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147632  Sterimol/B1: 4.52986  Sterimol/B2: 5.33475  Sterimol/B3: 7.08887
  Sterimol/B4: 7.60259  Sterimol/L: 16.149 
 
 Surface and Volume Properties
  Accessible surface: 674.555  Positive charged surface: 499.068  Negative charged surface: 171.175  Volume: 395.625
  Hydrophobic surface: 567.716  Hydrophilic surface: 106.839
 
 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.