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ASINEX-ZINC02503477

 MMsINC code: MMs00274005
Type: Neutral
Formula: C22H27N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)CN1C(=O)C2C(CCCC2)C1=O
InChI:   InChI=1/C22H27N3O5/c26-20(13-25-21(27)16-3-1-2-4-17(16)22(25)28)24-9-7-23(8-10-24)12-15-5-6-18-19(11-15)30-14-29-18/h5-6,11,16-17H,1-4,7-10,12-14H2/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.12536  SlogP: 1.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459585  Sterimol/B1: 3.75324  Sterimol/B2: 3.7924  Sterimol/B3: 4.43692
  Sterimol/B4: 6.61795  Sterimol/L: 20.213 
 
 Surface and Volume Properties
  Accessible surface: 680.211  Positive charged surface: 500.145  Negative charged surface: 180.066  Volume: 382.875
  Hydrophobic surface: 518.195  Hydrophilic surface: 162.016
 
 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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Ions/Tautomers related molecules


MMs00274006
ASINEX-ZINC02503477