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CHEMDIV-ZINC00223058

 MMsINC code: MMs00844040
Type: Neutral
Formula: C21H18FN4+
SMILES:   Fc1ccccc1C1n2c3c([nH+]c2NC(C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H17FN4/c22-16-8-2-1-7-15(16)20-12-18(14-6-5-11-23-13-14)25-21-24-17-9-3-4-10-19(17)26(20)21/h1-11,13,18,20H,12H2,(H,24,25)/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.401 g/mol  logS: -4.99565  SlogP: 4.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235857  Sterimol/B1: 2.84703  Sterimol/B2: 3.36973  Sterimol/B3: 5.03809
  Sterimol/B4: 8.59112  Sterimol/L: 12.8064 
 
 Surface and Volume Properties
  Accessible surface: 565.952  Positive charged surface: 361.43  Negative charged surface: 204.521  Volume: 331.125
  Hydrophobic surface: 488.384  Hydrophilic surface: 77.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs00844041
CHEMDIV-ZINC00223058