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ENAMINE-ZINC03571009

 MMsINC code: MMs01513757
Type: Neutral
Formula: C24H26FN2O3+
SMILES:   Fc1ccc(NC(=O)C([NH+](Cc2cc(OC)c(OC)cc2)C)c2ccccc2)cc1
InChI:   InChI=1/C24H25FN2O3/c1-27(16-17-9-14-21(29-2)22(15-17)30-3)23(18-7-5-4-6-8-18)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)=105.74 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: 0.118676  Sterimol/B1: 3.48178  Sterimol/B2: 3.62468  Sterimol/B3: 5.22235
  Sterimol/B4: 9.81928  Sterimol/L: 17.658 
 
 Surface and Volume Properties
  Accessible surface: 712.776  Positive charged surface: 483.557  Negative charged surface: 229.219  Volume: 406.625
  Hydrophobic surface: 660.024  Hydrophilic surface: 52.752
 
 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


MMs01513758
ENAMINE-ZINC03571009