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ASINEX-ZINC00813577

 MMsINC code: MMs00177023
Type: Neutral
Formula: C24H24N2O5
SMILES:   O(CC)c1cc(ccc1O)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C24H24N2O5/c1-3-31-20-12-15(8-9-19(20)28)22-21(14(2)27)23(29)24(30)26(22)11-10-16-13-25-18-7-5-4-6-17(16)18/h4-9,12-13,22,25,28-29H,3,10-11H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -4.23697  SlogP: 3.89477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141627  Sterimol/B1: 2.04066  Sterimol/B2: 2.52459  Sterimol/B3: 5.90436
  Sterimol/B4: 11.5452  Sterimol/L: 16.3637 
 
 Surface and Volume Properties
  Accessible surface: 671.325  Positive charged surface: 425.796  Negative charged surface: 241.261  Volume: 397.25
  Hydrophobic surface: 446.628  Hydrophilic surface: 224.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00177024
ASINEX-ZINC00813577


MMs00177025
ASINEX-ZINC00813577


MMs00177026
ASINEX-ZINC00813577