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FDA-ZINC02032320

 MMsINC code: MMs01725780
Type: Ionized
Formula: C23H29N2O3+
SMILES:   O(CC(OC(=O)c1ccccc1)C[NH2+]C(C)(C)C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.9388  SlogP: 3.44262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161384  Sterimol/B1: 2.31245  Sterimol/B2: 5.24887  Sterimol/B3: 6.53603
  Sterimol/B4: 7.6646  Sterimol/L: 16.25 
 
 Surface and Volume Properties
  Accessible surface: 685.73  Positive charged surface: 437.359  Negative charged surface: 243.795  Volume: 394.625
  Hydrophobic surface: 582.003  Hydrophilic surface: 103.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01725779
FDA-ZINC02032320