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FDA-ZINC01530580

 MMsINC code: MMs01725469
Type: Ionized
Formula: C24H27N2O4+
SMILES:   O(CC[NH2+]CC(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/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -5.00695  SlogP: 2.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300918  Sterimol/B1: 2.29286  Sterimol/B2: 4.71346  Sterimol/B3: 4.87753
  Sterimol/B4: 6.95869  Sterimol/L: 18.4744 
 
 Surface and Volume Properties
  Accessible surface: 690.875  Positive charged surface: 462.671  Negative charged surface: 219.257  Volume: 402.5
  Hydrophobic surface: 618.83  Hydrophilic surface: 72.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs01725468
FDA-ZINC01530580