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ASINEX-ZINC04860148

 MMsINC code: MMs00387160
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-/m1/s1

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Potential Energy
Epot(MMFF94)=56.3738 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: 0.124798  Sterimol/B1: 2.03464  Sterimol/B2: 3.10518  Sterimol/B3: 7.51553
  Sterimol/B4: 7.98021  Sterimol/L: 18.9612 
 
 Surface and Volume Properties
  Accessible surface: 693.285  Positive charged surface: 389.702  Negative charged surface: 270.25  Volume: 412.75
  Hydrophobic surface: 608.945  Hydrophilic surface: 84.34
 
 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


MMs00387161
ASINEX-ZINC04860148