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PUBCHEM-ZINC05015105

 MMsINC code: MMs03189724
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1CCN(CC1)CC(O)COc1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H28N2O4/c1-17-24(18(2)27)22-14-21(30-16-20(28)15-25-10-12-29-13-11-25)8-9-23(22)26(17)19-6-4-3-5-7-19/h3-9,14,20,28H,10-13,15-16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.05552  SlogP: 3.21342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362495  Sterimol/B1: 3.40003  Sterimol/B2: 4.12658  Sterimol/B3: 5.35055
  Sterimol/B4: 7.38831  Sterimol/L: 19.1452 
 
 Surface and Volume Properties
  Accessible surface: 727.895  Positive charged surface: 489.096  Negative charged surface: 234.883  Volume: 405
  Hydrophobic surface: 626.964  Hydrophilic surface: 100.931
 
 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


MMs03189725
PUBCHEM-ZINC05015105