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FDA-ZINC01530579

 MMsINC code: MMs01725466
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(CCNCC(O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccccc1OC
InChI:   InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.03134  SlogP: 3.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525913  Sterimol/B1: 2.31664  Sterimol/B2: 4.02248  Sterimol/B3: 6.57093
  Sterimol/B4: 7.45781  Sterimol/L: 20.1815 
 
 Surface and Volume Properties
  Accessible surface: 741.2  Positive charged surface: 494.213  Negative charged surface: 236.315  Volume: 401.75
  Hydrophobic surface: 659.958  Hydrophilic surface: 81.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01725467
FDA-ZINC01530579