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COMGENEX-ZINC06776452

 MMsINC code: MMs01208687
Type: Neutral
Formula: C20H25FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O3/c1-13-5-4-10-20(11-13)23(19(25)15-6-2-3-7-16(15)21)17(12-26-20)18(24)22-14-8-9-14/h2-3,6-7,13-14,17H,4-5,8-12H2,1H3,(H,22,24)/t13-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.429 g/mol  logS: -4.77875  SlogP: 2.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153439  Sterimol/B1: 2.32786  Sterimol/B2: 5.51464  Sterimol/B3: 5.5297
  Sterimol/B4: 6.35448  Sterimol/L: 13.6018 
 
 Surface and Volume Properties
  Accessible surface: 550.773  Positive charged surface: 372.139  Negative charged surface: 178.634  Volume: 335.875
  Hydrophobic surface: 457.891  Hydrophilic surface: 92.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.