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COMGENEX-ZINC06771027

 MMsINC code: MMs01203994
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C24H26N2O5/c1-17-7-5-6-10-19(17)22(28)26-20(23(29)30)16-31-24(26)11-13-25(14-12-24)21(27)15-18-8-3-2-4-9-18/h2-10,20H,11-16H2,1H3,(H,29,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.69055  SlogP: 2.48199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876092  Sterimol/B1: 2.28649  Sterimol/B2: 2.92654  Sterimol/B3: 5.31207
  Sterimol/B4: 7.89709  Sterimol/L: 17.3612 
 
 Surface and Volume Properties
  Accessible surface: 647.74  Positive charged surface: 419.954  Negative charged surface: 227.787  Volume: 396.375
  Hydrophobic surface: 550.79  Hydrophilic surface: 96.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01203995
COMGENEX-ZINC06771027