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AURORAFEINCHEMIE-ZINC06740952

 MMsINC code: MMs00480755
Type: Neutral
Formula: C21H26N2O3
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)N2CC(N(CC2)c2cc(ccc2)C)C)C1=O
InChI:   InChI=1/C21H26N2O3/c1-12-4-3-5-15(8-12)23-7-6-22(11-13(23)2)20(24)18-14-9-16-17(10-14)26-21(25)19(16)18/h3-5,8,13-14,16-19H,6-7,9-11H2,1-2H3/t13-,14+,16-,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.25269  SlogP: 2.22972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921994  Sterimol/B1: 2.39143  Sterimol/B2: 3.69094  Sterimol/B3: 4.88197
  Sterimol/B4: 5.57074  Sterimol/L: 16.8475 
 
 Surface and Volume Properties
  Accessible surface: 575.349  Positive charged surface: 411.827  Negative charged surface: 163.521  Volume: 342.5
  Hydrophobic surface: 482.403  Hydrophilic surface: 92.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.