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CHEMDIV-ZINC06794120

 MMsINC code: MMs01024674
Type: Neutral
Formula: C24H27FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(cccc2)c(CNC2CCCCCC2)c1C(O)=O
InChI:   InChI=1/C24H27FN2O2/c25-18-9-7-8-17(14-18)16-27-22-13-6-5-12-20(22)21(23(27)24(28)29)15-26-19-10-3-1-2-4-11-19/h5-9,12-14,19,26H,1-4,10-11,15-16H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.49 g/mol  logS: -5.48085  SlogP: 5.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751684  Sterimol/B1: 2.46958  Sterimol/B2: 3.67518  Sterimol/B3: 3.90851
  Sterimol/B4: 9.02807  Sterimol/L: 17.5874 
 
 Surface and Volume Properties
  Accessible surface: 647.348  Positive charged surface: 400.821  Negative charged surface: 241.812  Volume: 386.375
  Hydrophobic surface: 554.938  Hydrophilic surface: 92.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.