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ASINEX-ZINC04819263

 MMsINC code: MMs00374370
Type: Tautomer
Formula: C24H29N3O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C24H29N3O4/c1-5-26(6-2)13-14-27-21(17-9-11-25-12-10-17)20(23(29)24(27)30)22(28)19-8-7-18(31-4)15-16(19)3/h7-12,15,20-21H,5-6,13-14H2,1-4H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.57941  SlogP: 2.78742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116533  Sterimol/B1: 2.43753  Sterimol/B2: 4.74457  Sterimol/B3: 5.58232
  Sterimol/B4: 7.68126  Sterimol/L: 17.6428 
 
 Surface and Volume Properties
  Accessible surface: 685.186  Positive charged surface: 487.36  Negative charged surface: 197.826  Volume: 415.625
  Hydrophobic surface: 522.785  Hydrophilic surface: 162.401
 
 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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Parent related molecule:


MMs00374367
ASINEX-ZINC04819263