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ASINEX-ZINC04970696

 MMsINC code: MMs00418627
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1c2c(N(CC(=O)NC(c3ccccc3)c3ccccc3)C(=O)C1C(C)C)cccc2
InChI:   InChI=1/C26H26N2O3/c1-18(2)25-26(30)28(21-15-9-10-16-22(21)31-25)17-23(29)27-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,24-25H,17H2,1-2H3,(H,27,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.11932  SlogP: 4.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909805  Sterimol/B1: 3.47867  Sterimol/B2: 3.9642  Sterimol/B3: 4.65108
  Sterimol/B4: 7.18862  Sterimol/L: 17.2319 
 
 Surface and Volume Properties
  Accessible surface: 698.985  Positive charged surface: 407.885  Negative charged surface: 291.101  Volume: 413.5
  Hydrophobic surface: 594.397  Hydrophilic surface: 104.588
 
 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.