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ASINEX-ZINC00753337

 MMsINC code: MMs00156751
Type: Neutral
Formula: C24H23FN2O2
SMILES:   Fc1ccc(OCC(=O)N2c3c(cccc3)C(Nc3ccccc3)CC2C)cc1
InChI:   InChI=1/C24H23FN2O2/c1-17-15-22(26-19-7-3-2-4-8-19)21-9-5-6-10-23(21)27(17)24(28)16-29-20-13-11-18(25)12-14-20/h2-14,17,22,26H,15-16H2,1H3/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -5.86286  SlogP: 5.2786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331148  Sterimol/B1: 2.55433  Sterimol/B2: 3.51833  Sterimol/B3: 4.08678
  Sterimol/B4: 7.7905  Sterimol/L: 20.1098 
 
 Surface and Volume Properties
  Accessible surface: 649.635  Positive charged surface: 364.416  Negative charged surface: 285.219  Volume: 370.875
  Hydrophobic surface: 589.647  Hydrophilic surface: 59.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.