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IBS-ZINC05197864

 MMsINC code: MMs01928892
Type: Ionized
Formula: C23H24FN4O3+
SMILES:   Fc1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1n2c(nc1C)
C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-10-5-4-9-17(27)25-14)21(29)18-20(15-7-6-8-16(24)13-15)28(12-11-26(2)3)23(31)22(18)30/h4-10,13,20,29H,11-12H2,1-3H3/p+1/b21-18-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.468 g/mol  logS: -3.72823  SlogP: 1.48982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167245  Sterimol/B1: 2.2731  Sterimol/B2: 2.3767  Sterimol/B3: 6.7243
  Sterimol/B4: 8.59448  Sterimol/L: 15.5128 
 
 Surface and Volume Properties
  Accessible surface: 637.523  Positive charged surface: 418.834  Negative charged surface: 218.688  Volume: 397
  Hydrophobic surface: 462.461  Hydrophilic surface: 175.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01928886
IBS-ZINC05197864