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ENAMINE-ZINC03571049

 MMsINC code: MMs01513769
Type: Neutral
Formula: C24H26FN2O3+
SMILES:   Fc1ccc(NC(=O)C([NH+](Cc2ccc(OC)cc2OC)C)c2ccccc2)cc1
InChI:   InChI=1/C24H25FN2O3/c1-27(16-18-9-14-21(29-2)15-22(18)30-3)23(17-7-5-4-6-8-17)24(28)26-20-12-10-19(25)11-13-20/h4-15,23H,16H2,1-3H3,(H,26,28)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.481 g/mol  logS: -5.39201  SlogP: 3.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147271  Sterimol/B1: 3.44076  Sterimol/B2: 4.17792  Sterimol/B3: 5.65083
  Sterimol/B4: 9.37264  Sterimol/L: 17.8893 
 
 Surface and Volume Properties
  Accessible surface: 704.394  Positive charged surface: 474.436  Negative charged surface: 229.958  Volume: 406.625
  Hydrophobic surface: 662.339  Hydrophilic surface: 42.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01513770
ENAMINE-ZINC03571049