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IBS-ZINC05460019

 MMsINC code: MMs01950497
Type: Neutral
Formula: C22H19FN3+
SMILES:   Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18FN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-13,19,21H,14H2,(H,24,25)/p+1/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.413 g/mol  logS: -6.25379  SlogP: 4.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122602  Sterimol/B1: 2.29458  Sterimol/B2: 3.39951  Sterimol/B3: 4.56873
  Sterimol/B4: 9.67025  Sterimol/L: 15.7364 
 
 Surface and Volume Properties
  Accessible surface: 587.09  Positive charged surface: 352.774  Negative charged surface: 234.315  Volume: 337.875
  Hydrophobic surface: 523.705  Hydrophilic surface: 63.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules


MMs01950498
IBS-ZINC05460019