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PUBCHEM-ZINC03870546

 MMsINC code: MMs03079704
Type: Neutral
Formula: C24H39N3O4
SMILES:   O1CCCC(=O)NC(C(C)C)C(=O)NC(Cc2ccc1cc2)C(O)CNCCC(C)C
InChI:   InChI=1/C24H39N3O4/c1-16(2)11-12-25-15-21(28)20-14-18-7-9-19(10-8-18)31-13-5-6-22(29)27-23(17(3)4)24(30)26-20/h7-10,16-17,20-21,23,25,28H,5-6,11-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.593 g/mol  logS: -3.90253  SlogP: 2.02387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842978  Sterimol/B1: 3.7954  Sterimol/B2: 4.77656  Sterimol/B3: 5.43466
  Sterimol/B4: 5.75472  Sterimol/L: 19.0877 
 
 Surface and Volume Properties
  Accessible surface: 681.798  Positive charged surface: 494.139  Negative charged surface: 187.659  Volume: 437.375
  Hydrophobic surface: 523.658  Hydrophilic surface: 158.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03079705
PUBCHEM-ZINC03870546