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ASINEX-ZINC04413709

 MMsINC code: MMs00334473
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1CCCC1COC(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H28N2O4/c1-14-21-19(24-22(14)23(27)29-13-18-5-4-10-28-18)11-16(12-20(21)26)15-6-8-17(9-7-15)25(2)3/h6-9,16,18,24H,4-5,10-13H2,1-3H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.3732  SlogP: 3.63759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383696  Sterimol/B1: 2.20527  Sterimol/B2: 3.74844  Sterimol/B3: 3.90714
  Sterimol/B4: 9.40615  Sterimol/L: 20.7876 
 
 Surface and Volume Properties
  Accessible surface: 705.846  Positive charged surface: 529.693  Negative charged surface: 176.154  Volume: 388.875
  Hydrophobic surface: 592.565  Hydrophilic surface: 113.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.