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IBS-ZINC05460321

 MMsINC code: MMs01950560
Type: Tautomer
Formula: C23H20FN3
SMILES:   Fc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1cc(ccc1)C
InChI:   InChI=1/C23H20FN3/c1-15-5-4-6-17(13-15)22-14-20(16-9-11-18(24)12-10-16)26-23-25-19-7-2-3-8-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.432 g/mol  logS: -6.7521  SlogP: 5.82112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285104  Sterimol/B1: 2.54317  Sterimol/B2: 3.19794  Sterimol/B3: 5.60645
  Sterimol/B4: 9.7605  Sterimol/L: 13.3161 
 
 Surface and Volume Properties
  Accessible surface: 592.238  Positive charged surface: 337.756  Negative charged surface: 254.482  Volume: 345.375
  Hydrophobic surface: 532.888  Hydrophilic surface: 59.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01950559
IBS-ZINC05460321