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ASINEX-ZINC02455286

 MMsINC code: MMs00271666
Type: Tautomer
Formula: C26H34N2O3
SMILES:   O(C(=O)C1C(C2C(=NC1=C)CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)C1CCCC1
InChI:   InChI=1/C26H34N2O3/c1-16-22(25(30)31-19-8-6-7-9-19)23(17-10-12-18(13-11-17)28(4)5)24-20(27-16)14-26(2,3)15-21(24)29/h10-13,19,22-24H,1,6-9,14-15H2,2-5H3/t22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -4.71191  SlogP: 4.9118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114278  Sterimol/B1: 2.46615  Sterimol/B2: 3.06643  Sterimol/B3: 4.20552
  Sterimol/B4: 11.9093  Sterimol/L: 16.8397 
 
 Surface and Volume Properties
  Accessible surface: 716.07  Positive charged surface: 535.437  Negative charged surface: 180.633  Volume: 430.5
  Hydrophobic surface: 608.303  Hydrophilic surface: 107.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00271664
ASINEX-ZINC02455286