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ASINEX-ZINC04595390

 MMsINC code: MMs00354443
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C22H28N2O3/c1-15(2)12-20(21(25)23-19-11-10-16(3)17(4)13-19)24-22(26)27-14-18-8-6-5-7-9-18/h5-11,13,15,20H,12,14H2,1-4H3,(H,23,25)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -6.11152  SlogP: 4.84944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531118  Sterimol/B1: 2.54875  Sterimol/B2: 2.88895  Sterimol/B3: 4.63947
  Sterimol/B4: 8.29086  Sterimol/L: 19.6592 
 
 Surface and Volume Properties
  Accessible surface: 690.405  Positive charged surface: 431.96  Negative charged surface: 258.445  Volume: 375.75
  Hydrophobic surface: 572.911  Hydrophilic surface: 117.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.