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ASINEX-ZINC05003524

 MMsINC code: MMs00433025
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C24H30N2O5/c1-24(2,3)31-23(29)26-19(15-17-11-7-5-8-12-17)21(27)25-20(22(28)30-4)16-18-13-9-6-10-14-18/h5-14,19-20H,15-16H2,1-4H3,(H,25,27)(H,26,29)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -5.06104  SlogP: 3.02284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184024  Sterimol/B1: 3.77251  Sterimol/B2: 4.70666  Sterimol/B3: 7.28018
  Sterimol/B4: 7.97952  Sterimol/L: 15.8664 
 
 Surface and Volume Properties
  Accessible surface: 718.413  Positive charged surface: 471.059  Negative charged surface: 247.354  Volume: 421.75
  Hydrophobic surface: 588.039  Hydrophilic surface: 130.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.