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IFLAB-ZINC04303800

 MMsINC code: MMs02037328
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(CNC(=O)C1CC1)c1cc2OCOc2cc1
InChI:   InChI=1/C23H26FN3O3/c24-18-3-1-2-4-19(18)26-9-11-27(12-10-26)20(14-25-23(28)16-5-6-16)17-7-8-21-22(13-17)30-15-29-21/h1-4,7-8,13,16,20H,5-6,9-12,14-15H2,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -3.85843  SlogP: 3.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672847  Sterimol/B1: 2.51635  Sterimol/B2: 5.43697  Sterimol/B3: 5.68264
  Sterimol/B4: 7.16534  Sterimol/L: 18.5838 
 
 Surface and Volume Properties
  Accessible surface: 693.356  Positive charged surface: 469.166  Negative charged surface: 224.19  Volume: 393.125
  Hydrophobic surface: 549.445  Hydrophilic surface: 143.911
 
 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


MMs02037329
IFLAB-ZINC04303800