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FDA-ZINC03781943

 MMsINC code: MMs01725867
Type: Ionized
Formula: C24H27N2O5-
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)/p-1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.65637  SlogP: 1.23834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145108  Sterimol/B1: 2.56496  Sterimol/B2: 3.58281  Sterimol/B3: 5.6327
  Sterimol/B4: 10.9497  Sterimol/L: 17.8123 
 
 Surface and Volume Properties
  Accessible surface: 731.042  Positive charged surface: 437.357  Negative charged surface: 293.686  Volume: 413.75
  Hydrophobic surface: 577.347  Hydrophilic surface: 153.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01725866
FDA-ZINC03781943