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ASINEX-ZINC04614110

 MMsINC code: MMs00356274
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(CCC)c1cc(ccc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
InChI:   InChI=1/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.8381  SlogP: 5.7338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321301  Sterimol/B1: 4.63391  Sterimol/B2: 4.72218  Sterimol/B3: 6.4051
  Sterimol/B4: 8.29284  Sterimol/L: 14.6944 
 
 Surface and Volume Properties
  Accessible surface: 671.452  Positive charged surface: 450.599  Negative charged surface: 220.853  Volume: 415.625
  Hydrophobic surface: 540.34  Hydrophilic surface: 131.112
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.