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ASINEX-ZINC04847819

 MMsINC code: MMs00378014
Type: Neutral
Formula: C25H25FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCc2c(C1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H24FN5/c1-18-6-10-21(11-7-18)24(30-15-14-20-4-2-3-5-22(20)17-30)25-27-28-29-31(25)16-19-8-12-23(26)13-9-19/h2-13,24H,14-17H2,1H3/p+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=70.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.508 g/mol  logS: -5.16482  SlogP: 3.52779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129388  Sterimol/B1: 2.33409  Sterimol/B2: 3.56202  Sterimol/B3: 5.29116
  Sterimol/B4: 9.73155  Sterimol/L: 16.5123 
 
 Surface and Volume Properties
  Accessible surface: 640.436  Positive charged surface: 384.577  Negative charged surface: 223.404  Volume: 410.75
  Hydrophobic surface: 591.575  Hydrophilic surface: 48.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00378015
ASINEX-ZINC04847819