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ASINEX-ZINC04574694

 MMsINC code: MMs00353042
Type: Neutral
Formula: C23H29N3O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NCC(=O)N
InChI:   InChI=1/C23H29N3O5/c1-23(2,3)31-22(29)26-19(21(28)25-14-20(24)27)13-16-9-11-18(12-10-16)30-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,24,27)(H,25,28)(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.92034  SlogP: 2.56927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561973  Sterimol/B1: 2.72196  Sterimol/B2: 3.62017  Sterimol/B3: 4.77849
  Sterimol/B4: 10.7581  Sterimol/L: 20.4185 
 
 Surface and Volume Properties
  Accessible surface: 776.113  Positive charged surface: 489.973  Negative charged surface: 286.141  Volume: 415.125
  Hydrophobic surface: 534.209  Hydrophilic surface: 241.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.