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CHEMDIV-ZINC03657265

 MMsINC code: MMs00915252
Type: Ionized
Formula: C23H29FN3O3+
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCC[NH+](C)C
InChI:   InChI=1/C23H28FN3O3/c1-26(2)13-12-25-22(28)20-18-6-4-5-7-19(18)23(29)27(14-15-30-3)21(20)16-8-10-17(24)11-9-16/h4-11,20-21H,12-15H2,1-3H3,(H,25,28)/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -3.73504  SlogP: 1.109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155695  Sterimol/B1: 2.88543  Sterimol/B2: 5.61008  Sterimol/B3: 5.74991
  Sterimol/B4: 8.88804  Sterimol/L: 17.0104 
 
 Surface and Volume Properties
  Accessible surface: 700.954  Positive charged surface: 521.518  Negative charged surface: 179.437  Volume: 409.625
  Hydrophobic surface: 590.894  Hydrophilic surface: 110.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00915251
CHEMDIV-ZINC03657265