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ASINEX-ZINC04240726

 MMsINC code: MMs00321253
Type: Neutral
Formula: C25H28N2O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)CC)Cc1occc1
InChI:   InChI=1/C25H28N2O4/c1-2-18-11-13-19(14-12-18)23(24(28)26-20-7-3-4-8-20)27(17-21-9-5-15-30-21)25(29)22-10-6-16-31-22/h5-6,9-16,20,23H,2-4,7-8,17H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -6.58159  SlogP: 5.23937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169657  Sterimol/B1: 2.52136  Sterimol/B2: 3.98036  Sterimol/B3: 4.86399
  Sterimol/B4: 12.8138  Sterimol/L: 16.087 
 
 Surface and Volume Properties
  Accessible surface: 709.902  Positive charged surface: 450.953  Negative charged surface: 258.949  Volume: 415.375
  Hydrophobic surface: 647.392  Hydrophilic surface: 62.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.