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ASINEX-ZINC04968401

 MMsINC code: MMs00417371
Type: Neutral
Formula: C21H26FN5O3
SMILES:   Fc1ccccc1C(N(CC1OCCC1)Cc1occc1)c1nnnn1CCOC
InChI:   InChI=1/C21H26FN5O3/c1-28-13-10-27-21(23-24-25-27)20(18-8-2-3-9-19(18)22)26(14-16-6-4-11-29-16)15-17-7-5-12-30-17/h2-4,6,8-9,11,17,20H,5,7,10,12-15H2,1H3/t17-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.469 g/mol  logS: -3.35275  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468415  Sterimol/B1: 3.37843  Sterimol/B2: 4.48073  Sterimol/B3: 6.80538
  Sterimol/B4: 7.87163  Sterimol/L: 15.481 
 
 Surface and Volume Properties
  Accessible surface: 656.063  Positive charged surface: 411.769  Negative charged surface: 211.111  Volume: 387
  Hydrophobic surface: 598.224  Hydrophilic surface: 57.839
 
 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


MMs00417372
ASINEX-ZINC04968401