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ASINEX-ZINC04231004

 MMsINC code: MMs00320515
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)c(C)c(cc2)C)C(=O)CC
InChI:   InChI=1/C23H24N2O4/c1-4-21(26)25(11-16-6-8-19-20(9-16)29-13-28-19)12-18-10-17-7-5-14(2)15(3)22(17)24-23(18)27/h5-10H,4,11-13H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.85788  SlogP: 4.07284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499396  Sterimol/B1: 2.212  Sterimol/B2: 3.00726  Sterimol/B3: 3.87849
  Sterimol/B4: 9.29698  Sterimol/L: 19.1912 
 
 Surface and Volume Properties
  Accessible surface: 655.814  Positive charged surface: 430.055  Negative charged surface: 225.758  Volume: 375.625
  Hydrophobic surface: 514.296  Hydrophilic surface: 141.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.