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ASINEX-ZINC03169682

 MMsINC code: MMs00287624
Type: Neutral
Formula: C22H26N4O4
SMILES:   O(CC(O)CNc1ncccc1)c1ccc(OCC(O)CNc2ncccc2)cc1
InChI:   InChI=1/C22H26N4O4/c27-17(13-25-21-5-1-3-11-23-21)15-29-19-7-9-20(10-8-19)30-16-18(28)14-26-22-6-2-4-12-24-22/h1-12,17-18,27-28H,13-16H2,(H,23,25)(H,24,26)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -2.3684  SlogP: 2.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842443  Sterimol/B1: 2.49106  Sterimol/B2: 2.49716  Sterimol/B3: 3.26754
  Sterimol/B4: 9.31903  Sterimol/L: 25.1862 
 
 Surface and Volume Properties
  Accessible surface: 759.138  Positive charged surface: 516.493  Negative charged surface: 242.645  Volume: 397.625
  Hydrophobic surface: 572.523  Hydrophilic surface: 186.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.