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COMGENEX-ZINC06711024

 MMsINC code: MMs01191199
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H26FN3O3/c1-16-6-4-10-23(12-16)27(22(29)18-8-2-3-9-19(18)24)20(15-30-23)21(28)26-14-17-7-5-11-25-13-17/h2-3,5,7-9,11,13,16,20H,4,6,10,12,14-15H2,1H3,(H,26,28)/t16-,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=375.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.73613  SlogP: 3.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852425  Sterimol/B1: 2.23116  Sterimol/B2: 2.37692  Sterimol/B3: 6.28078
  Sterimol/B4: 8.42983  Sterimol/L: 17.8926 
 
 Surface and Volume Properties
  Accessible surface: 644.789  Positive charged surface: 442.219  Negative charged surface: 202.571  Volume: 379.125
  Hydrophobic surface: 550.877  Hydrophilic surface: 93.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.