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ASINEX-ZINC01346861

 MMsINC code: MMs00242072
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1ccc(NC(=O)N2CCCC2C(=O)NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C22H24FN3O2/c23-16-10-12-17(13-11-16)24-22(28)26-14-4-9-20(26)21(27)25-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,10-13,19-20H,3-4,6,8-9,14H2,(H,24,28)(H,25,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -5.01089  SlogP: 4.11127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110749  Sterimol/B1: 2.11713  Sterimol/B2: 4.99657  Sterimol/B3: 5.89153
  Sterimol/B4: 6.2186  Sterimol/L: 16.8067 
 
 Surface and Volume Properties
  Accessible surface: 645.316  Positive charged surface: 405.646  Negative charged surface: 239.669  Volume: 361.75
  Hydrophobic surface: 590.89  Hydrophilic surface: 54.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.