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COMGENEX-ZINC06833460

 MMsINC code: MMs01212779
Type: Neutral
Formula: C21H29FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H29FN2O3/c1-4-15(3)23-19(25)18-13-27-21(11-7-8-14(2)12-21)24(18)20(26)16-9-5-6-10-17(16)22/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,23,25)/t14-,15-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.472 g/mol  logS: -5.08256  SlogP: 3.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188564  Sterimol/B1: 4.17748  Sterimol/B2: 4.32799  Sterimol/B3: 4.40363
  Sterimol/B4: 7.29094  Sterimol/L: 14.737 
 
 Surface and Volume Properties
  Accessible surface: 620.335  Positive charged surface: 423.188  Negative charged surface: 197.146  Volume: 368.625
  Hydrophobic surface: 524.018  Hydrophilic surface: 96.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.