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IBS-ZINC05461684

 MMsINC code: MMs01950799
Type: Neutral
Formula: C22H19ClN3+
SMILES:   Clc1ccccc1C1Nc2[nH+]c3c(n2C(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18ClN3/c23-17-11-5-4-10-16(17)19-14-21(15-8-2-1-3-9-15)26-20-13-7-6-12-18(20)24-22(26)25-19/h1-13,19,21H,14H2,(H,24,25)/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.868 g/mol  logS: -6.6931  SlogP: 5.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129977  Sterimol/B1: 2.30246  Sterimol/B2: 3.36475  Sterimol/B3: 5.884
  Sterimol/B4: 9.66029  Sterimol/L: 15.4925 
 
 Surface and Volume Properties
  Accessible surface: 599.247  Positive charged surface: 342.549  Negative charged surface: 256.697  Volume: 350.5
  Hydrophobic surface: 537.651  Hydrophilic surface: 61.596
 
 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


MMs01950800
IBS-ZINC05461684