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CHEMBLOCK-ZINC04722128

 MMsINC code: MMs00573605
Type: Ionized
Formula: C23H23FN3O3+
SMILES:   Fc1ccc(cc1)CN1C(=O)C([NH+]2CCC(CC2)c2oc3c(n2)cccc3)CC1=O
InChI:   InChI=1/C23H22FN3O3/c24-17-7-5-15(6-8-17)14-27-21(28)13-19(23(27)29)26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)30-22/h1-8,16,19H,9-14H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.453 g/mol  logS: -4.72971  SlogP: 2.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933602  Sterimol/B1: 3.88442  Sterimol/B2: 4.005  Sterimol/B3: 5.45283
  Sterimol/B4: 6.17949  Sterimol/L: 17.3517 
 
 Surface and Volume Properties
  Accessible surface: 658.159  Positive charged surface: 411.116  Negative charged surface: 247.043  Volume: 381.125
  Hydrophobic surface: 539.499  Hydrophilic surface: 118.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00573604
CHEMBLOCK-ZINC04722128