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CHEMDIV-ZINC04863800

 MMsINC code: MMs00958792
Type: Neutral
Formula: C24H18ClFN3+
SMILES:   Clc1ccc(cc1)C1=Nc2[nH+]c(cn2C(C1)c1ccc(F)cc1)-c1ccccc1
InChI:   InChI=1/C24H17ClFN3/c25-19-10-6-17(7-11-19)21-14-23(18-8-12-20(26)13-9-18)29-15-22(28-24(29)27-21)16-4-2-1-3-5-16/h1-13,15,23H,14H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.88 g/mol  logS: -7.90711  SlogP: 5.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527356  Sterimol/B1: 3.42931  Sterimol/B2: 3.51631  Sterimol/B3: 4.06746
  Sterimol/B4: 10.2403  Sterimol/L: 18.6639 
 
 Surface and Volume Properties
  Accessible surface: 675.245  Positive charged surface: 354.468  Negative charged surface: 320.777  Volume: 377.125
  Hydrophobic surface: 615.832  Hydrophilic surface: 59.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00958793
CHEMDIV-ZINC04863800