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ASINEX-ZINC04902545

 MMsINC code: MMs00399462
Type: Neutral
Formula: C24H22FN6+
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2NCCCn2cc[nH+]c2)c2ccccc2)c1
InChI:   InChI=1/C24H21FN6/c25-20-9-7-19(8-10-20)22-16-24-28-21(18-5-2-1-3-6-18)15-23(31(24)29-22)27-11-4-13-30-14-12-26-17-30/h1-3,5-10,12,14-17,27H,4,11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.48 g/mol  logS: -5.95295  SlogP: 4.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034827  Sterimol/B1: 2.43187  Sterimol/B2: 3.48848  Sterimol/B3: 3.69674
  Sterimol/B4: 15.2165  Sterimol/L: 17.5466 
 
 Surface and Volume Properties
  Accessible surface: 745.991  Positive charged surface: 493.885  Negative charged surface: 252.106  Volume: 401
  Hydrophobic surface: 593.455  Hydrophilic surface: 152.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00399463
ASINEX-ZINC04902545