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ASINEX-ZINC04860146

 MMsINC code: MMs00387158
Type: Neutral
Formula: C24H29FN5+
SMILES:   Fc1ccc(cc1)C=1CC[NH+](CC=1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H28FN5/c1-18(2)23(24-26-27-28-30(24)17-12-19-6-4-3-5-7-19)29-15-13-21(14-16-29)20-8-10-22(25)11-9-20/h3-11,13,18,23H,12,14-17H2,1-2H3/p+1/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -4.07752  SlogP: 3.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10062  Sterimol/B1: 2.40329  Sterimol/B2: 4.54246  Sterimol/B3: 5.21542
  Sterimol/B4: 8.48362  Sterimol/L: 20.1671 
 
 Surface and Volume Properties
  Accessible surface: 692.05  Positive charged surface: 398.012  Negative charged surface: 261.435  Volume: 413.125
  Hydrophobic surface: 614.782  Hydrophilic surface: 77.268
 
 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


MMs00387159
ASINEX-ZINC04860146