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FDA-ZINC03781943

 MMsINC code: MMs01725866
Type: Neutral
Formula: C24H28N2O5
SMILES:   O=C1N(c2c(CCC1NC(CCc1ccccc1)C(OCC)=O)cccc2)CC(O)=O
InChI:   InChI=1/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.39592  SlogP: 2.57304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153918  Sterimol/B1: 2.54214  Sterimol/B2: 3.03788  Sterimol/B3: 5.48879
  Sterimol/B4: 12.2318  Sterimol/L: 16.9325 
 
 Surface and Volume Properties
  Accessible surface: 719.078  Positive charged surface: 459.206  Negative charged surface: 259.873  Volume: 408.25
  Hydrophobic surface: 558.642  Hydrophilic surface: 160.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01725867
FDA-ZINC03781943