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AURORAFEINCHEMIE-ZINC03409993

 MMsINC code: MMs00456221
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H30N2O4/c1-15(2)22(26-23(27)17-12-18(29-3)14-19(13-17)30-4)24(28)25-21-11-7-9-16-8-5-6-10-20(16)21/h5-6,8,10,12-15,21-22H,7,9,11H2,1-4H3,(H,25,28)(H,26,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.20385  SlogP: 3.74747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755267  Sterimol/B1: 2.53326  Sterimol/B2: 3.17742  Sterimol/B3: 5.31889
  Sterimol/B4: 9.95727  Sterimol/L: 18.8836 
 
 Surface and Volume Properties
  Accessible surface: 712.966  Positive charged surface: 497.813  Negative charged surface: 215.153  Volume: 408.25
  Hydrophobic surface: 611.911  Hydrophilic surface: 101.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.