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IBS-ZINC05459668

 MMsINC code: MMs01950436
Type: Neutral
Formula: C22H18ClFN3+
SMILES:   Clc1ccc(cc1)C1n2c3c([nH+]c2NC(C1)c1ccc(F)cc1)cccc3
InChI:   InChI=1/C22H17ClFN3/c23-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)26-22-25-18-3-1-2-4-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.858 g/mol  logS: -6.98808  SlogP: 5.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211304  Sterimol/B1: 2.70056  Sterimol/B2: 3.06509  Sterimol/B3: 4.81399
  Sterimol/B4: 9.8989  Sterimol/L: 14.3769 
 
 Surface and Volume Properties
  Accessible surface: 603.147  Positive charged surface: 321.34  Negative charged surface: 281.807  Volume: 353.125
  Hydrophobic surface: 541.47  Hydrophilic surface: 61.677
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01950437
IBS-ZINC05459668