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ASINEX-ZINC05027668

 MMsINC code: MMs00439238
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(CCCC)c1cc(C)c(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H28N2O5/c1-4-5-12-31-18-8-9-19(16(2)14-18)22(27)20-21(17-7-6-10-25-15-17)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,20-21H,4-5,11-13H2,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.21394  SlogP: 3.26232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692884  Sterimol/B1: 4.32611  Sterimol/B2: 4.99988  Sterimol/B3: 6.0352
  Sterimol/B4: 6.73947  Sterimol/L: 19.9205 
 
 Surface and Volume Properties
  Accessible surface: 737.704  Positive charged surface: 523.257  Negative charged surface: 214.447  Volume: 414
  Hydrophobic surface: 613.54  Hydrophilic surface: 124.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00439239
ASINEX-ZINC05027668


MMs00439240
ASINEX-ZINC05027668


MMs00439241
ASINEX-ZINC05027668