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ASINEX-ZINC04980553

 MMsINC code: MMs00421026
Type: Neutral
Formula: C21H21FN5+
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C=C2NCCC[NH3+])c2ccccc2)c1
InChI:   InChI=1/C21H20FN5/c22-17-9-4-8-16(12-17)19-14-21-25-18(15-6-2-1-3-7-15)13-20(27(21)26-19)24-11-5-10-23/h1-4,6-9,12-14,24H,5,10-11,23H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.432 g/mol  logS: -5.35174  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264458  Sterimol/B1: 2.87582  Sterimol/B2: 2.90089  Sterimol/B3: 2.96414
  Sterimol/B4: 12.1677  Sterimol/L: 17.6341 
 
 Surface and Volume Properties
  Accessible surface: 677.562  Positive charged surface: 425.114  Negative charged surface: 252.447  Volume: 356
  Hydrophobic surface: 551.189  Hydrophilic surface: 126.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00421027
ASINEX-ZINC04980553