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ASINEX-ZINC00754604

 MMsINC code: MMs00157023
Type: Neutral
Formula: C23H33N3O3
SMILES:   O1CCN(CC1)CC(=O)N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1
InChI:   InChI=1/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -3.82535  SlogP: 2.23657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132669  Sterimol/B1: 2.63305  Sterimol/B2: 3.93299  Sterimol/B3: 4.20456
  Sterimol/B4: 10.5839  Sterimol/L: 16.3299 
 
 Surface and Volume Properties
  Accessible surface: 683.296  Positive charged surface: 519.729  Negative charged surface: 163.567  Volume: 402.25
  Hydrophobic surface: 623.749  Hydrophilic surface: 59.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00157024
ASINEX-ZINC00754604