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COMGENEX-ZINC06740397

 MMsINC code: MMs01199234
Type: Neutral
Formula: C23H33N3O5
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)CC(C)C)C(=O)NCCOC
InChI:   InChI=1/C23H33N3O5/c1-17(2)15-20(27)25-12-9-23(10-13-25)26(22(29)18-7-5-4-6-8-18)19(16-31-23)21(28)24-11-14-30-3/h4-8,17,19H,9-16H2,1-3H3,(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.533 g/mol  logS: -3.9462  SlogP: 1.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559806  Sterimol/B1: 2.35781  Sterimol/B2: 4.91978  Sterimol/B3: 5.18102
  Sterimol/B4: 6.27598  Sterimol/L: 20.4299 
 
 Surface and Volume Properties
  Accessible surface: 693.681  Positive charged surface: 522.351  Negative charged surface: 171.329  Volume: 416
  Hydrophobic surface: 586.618  Hydrophilic surface: 107.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.