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IBS-ZINC05219303

 MMsINC code: MMs01932604
Type: Ionized
Formula: C23H24FN4O3+
SMILES:   Fc1ccccc1C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-11-7-6-10-17(27)25-14)21(29)18-20(15-8-4-5-9-16(15)24)28(13-12-26(2)3)23(31)22(18)30/h4-11,20,30H,12-13H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.468 g/mol  logS: -3.72823  SlogP: 1.64642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233583  Sterimol/B1: 2.52995  Sterimol/B2: 5.14506  Sterimol/B3: 5.18005
  Sterimol/B4: 9.76759  Sterimol/L: 16.281 
 
 Surface and Volume Properties
  Accessible surface: 654.841  Positive charged surface: 417.573  Negative charged surface: 237.267  Volume: 399.75
  Hydrophobic surface: 482.523  Hydrophilic surface: 172.318
 
 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:


MMs01932599
IBS-ZINC05219303