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ASINEX-ZINC04755646

 MMsINC code: MMs00369456
Type: Tautomer
Formula: C25H28N2O4
SMILES:   O1CCN(CC1)CCCN1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H28N2O4/c1-18-8-10-20(11-9-18)23(28)21-22(19-6-3-2-4-7-19)27(25(30)24(21)29)13-5-12-26-14-16-31-17-15-26/h2-4,6-11,22,28H,5,12-17H2,1H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.72766  SlogP: 3.23452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759295  Sterimol/B1: 2.44288  Sterimol/B2: 4.4225  Sterimol/B3: 5.67135
  Sterimol/B4: 6.24243  Sterimol/L: 19.7766 
 
 Surface and Volume Properties
  Accessible surface: 676.646  Positive charged surface: 459.975  Negative charged surface: 216.671  Volume: 411.25
  Hydrophobic surface: 575.226  Hydrophilic surface: 101.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00369453
ASINEX-ZINC04755646