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ASINEX-ZINC04873701

 MMsINC code: MMs00391332
Type: Neutral
Formula: C21H23FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C(=O)N)c1ccccc1
InChI:   InChI=1/C21H23FN6O/c22-18-8-6-15(7-9-18)14-28-21(24-25-26-28)19(16-4-2-1-3-5-16)27-12-10-17(11-13-27)20(23)29/h1-9,17,19H,10-14H2,(H2,23,29)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=73.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.454 g/mol  logS: -3.35094  SlogP: 2.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191336  Sterimol/B1: 2.27595  Sterimol/B2: 3.23739  Sterimol/B3: 5.59103
  Sterimol/B4: 11.6207  Sterimol/L: 13.4943 
 
 Surface and Volume Properties
  Accessible surface: 618.962  Positive charged surface: 345.818  Negative charged surface: 240.323  Volume: 369.5
  Hydrophobic surface: 479.321  Hydrophilic surface: 139.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00391333
ASINEX-ZINC04873701