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IBS-ZINC01808367

 MMsINC code: MMs01776121
Type: Ionized
Formula: C23H25F2N2O3+
SMILES:   Fc1ccccc1C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,20,29H,3-4,13-14H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.46 g/mol  logS: -4.98048  SlogP: 2.5633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977799  Sterimol/B1: 2.23439  Sterimol/B2: 4.95137  Sterimol/B3: 6.00599
  Sterimol/B4: 6.05916  Sterimol/L: 17.8957 
 
 Surface and Volume Properties
  Accessible surface: 664.053  Positive charged surface: 402.33  Negative charged surface: 261.723  Volume: 396.25
  Hydrophobic surface: 521.898  Hydrophilic surface: 142.155
 
 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:


MMs01776117
IBS-ZINC01808367