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IBS-ZINC04870836

 MMsINC code: MMs01903735
Type: Ionized
Formula: C23H26FN2O3+
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CC[NH+](CC)CC)C(=O)C=1O)c1ccccc1
InChI:   InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,20,28H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.47 g/mol  logS: -4.6855  SlogP: 2.4242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249984  Sterimol/B1: 3.84195  Sterimol/B2: 4.56232  Sterimol/B3: 6.02925
  Sterimol/B4: 7.45386  Sterimol/L: 15.3826 
 
 Surface and Volume Properties
  Accessible surface: 664.864  Positive charged surface: 413.321  Negative charged surface: 251.544  Volume: 390.625
  Hydrophobic surface: 502.806  Hydrophilic surface: 162.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01903730
IBS-ZINC04870836