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ASINEX-ZINC04847809

 MMsINC code: MMs00377995
Type: Ionized
Formula: C24H23FN5O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCc2c(C1)cccc2)c1ccc(O)cc1
InChI:   InChI=1/C24H22FN5O/c25-21-9-5-17(6-10-21)15-30-24(26-27-28-30)23(19-7-11-22(31)12-8-19)29-14-13-18-3-1-2-4-20(18)16-29/h1-12,23,31H,13-16H2/p+1/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.48 g/mol  logS: -4.32895  SlogP: 2.92497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23787  Sterimol/B1: 4.50762  Sterimol/B2: 4.96321  Sterimol/B3: 5.85119
  Sterimol/B4: 7.8282  Sterimol/L: 14.9084 
 
 Surface and Volume Properties
  Accessible surface: 652.569  Positive charged surface: 354.369  Negative charged surface: 264.815  Volume: 398.75
  Hydrophobic surface: 556.218  Hydrophilic surface: 96.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00377994
ASINEX-ZINC04847809