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PUBCHEM-ZINC05483393

 MMsINC code: MMs03282487
Type: Ionized
Formula: C23H24FN2O4+
SMILES:   Fc1ccccc1C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,19-20H,10-15H2/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.453 g/mol  logS: -4.2209  SlogP: 0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841659  Sterimol/B1: 4.04487  Sterimol/B2: 4.07065  Sterimol/B3: 5.5375
  Sterimol/B4: 6.08871  Sterimol/L: 18.2298 
 
 Surface and Volume Properties
  Accessible surface: 647.984  Positive charged surface: 417.745  Negative charged surface: 230.239  Volume: 388.75
  Hydrophobic surface: 516.621  Hydrophilic surface: 131.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03282481
PUBCHEM-ZINC05483393