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AURORAFEINCHEMIE-ZINC02111590

 MMsINC code: MMs00450406
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(CC)c1cc(ccc1OCCC)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C25H30N2O3/c1-5-15-30-21-12-11-18(16-22(21)29-6-2)13-14-25-24(3,4)19-9-7-8-10-20(19)27(25)17-23(28)26-25/h7-14,16H,5-6,15,17H2,1-4H3,(H,26,28)/b14-13+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.50774  SlogP: 4.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674221  Sterimol/B1: 1.969  Sterimol/B2: 4.23701  Sterimol/B3: 4.49419
  Sterimol/B4: 10.6814  Sterimol/L: 16.9792 
 
 Surface and Volume Properties
  Accessible surface: 728.822  Positive charged surface: 473.637  Negative charged surface: 255.185  Volume: 410.25
  Hydrophobic surface: 564.834  Hydrophilic surface: 163.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.