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COMGENEX-ZINC06838743

 MMsINC code: MMs01216688
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O3/c1-26-13-5-12-23-22(25)14-19(16-8-10-17(27-2)11-9-16)20-15-24-21-7-4-3-6-18(20)21/h3-4,6-11,15,19,24H,5,12-14H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.80155  SlogP: 3.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855346  Sterimol/B1: 3.60675  Sterimol/B2: 4.12653  Sterimol/B3: 4.47554
  Sterimol/B4: 9.38064  Sterimol/L: 19.8341 
 
 Surface and Volume Properties
  Accessible surface: 686  Positive charged surface: 503.646  Negative charged surface: 179.936  Volume: 368.25
  Hydrophobic surface: 597.69  Hydrophilic surface: 88.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.