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ASINEX-ZINC04413082

 MMsINC code: MMs00334104
Type: Neutral
Formula: C21H25N3O5
SMILES:   O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)N1CCOCC1
InChI:   InChI=1/C21H25N3O5/c25-19(22-12-15-4-3-9-29-15)14-24-13-17(16-5-1-2-6-18(16)24)20(26)21(27)23-7-10-28-11-8-23/h1-2,5-6,13,15H,3-4,7-12,14H2,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -3.09935  SlogP: 1.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506533  Sterimol/B1: 2.4915  Sterimol/B2: 3.00203  Sterimol/B3: 4.3817
  Sterimol/B4: 10.8334  Sterimol/L: 18.3838 
 
 Surface and Volume Properties
  Accessible surface: 686.94  Positive charged surface: 508.33  Negative charged surface: 173.026  Volume: 375.5
  Hydrophobic surface: 569.25  Hydrophilic surface: 117.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.