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ASINEX-ZINC04877054

 MMsINC code: MMs00392467
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)C#C)c1ccc(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H28N2O4/c1-4-23(28)27(20-12-16-22(31-3)17-13-20)24(18-10-14-21(30-2)15-11-18)25(29)26-19-8-6-5-7-9-19/h1,10-17,19,24H,5-9H2,2-3H3,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.912  SlogP: 3.95571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152297  Sterimol/B1: 2.54187  Sterimol/B2: 4.49179  Sterimol/B3: 5.67987
  Sterimol/B4: 11.187  Sterimol/L: 18.2647 
 
 Surface and Volume Properties
  Accessible surface: 709.738  Positive charged surface: 491.677  Negative charged surface: 218.061  Volume: 415.125
  Hydrophobic surface: 654.134  Hydrophilic surface: 55.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.