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COMGENEX-ZINC06776439

 MMsINC code: MMs01208674
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCCCC2)C(=O)NCc1occc1
InChI:   InChI=1/C22H26N2O4/c1-16-8-3-4-10-18(16)21(26)24-19(15-28-22(24)11-5-2-6-12-22)20(25)23-14-17-9-7-13-27-17/h3-4,7-10,13,19H,2,5-6,11-12,14-15H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.40956  SlogP: 3.67222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124396  Sterimol/B1: 2.4231  Sterimol/B2: 2.79443  Sterimol/B3: 5.25895
  Sterimol/B4: 8.02895  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 591.524  Positive charged surface: 391.387  Negative charged surface: 200.137  Volume: 366
  Hydrophobic surface: 549.034  Hydrophilic surface: 42.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.