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IBS-ZINC05457312

 MMsINC code: MMs01950066
Type: Neutral
Formula: C22H18Cl2N3+
SMILES:   Clc1ccccc1C1Nc2[nH+]c3c(n2C(C1)c1ccc(Cl)cc1)cccc3
InChI:   InChI=1/C22H17Cl2N3/c23-15-11-9-14(10-12-15)21-13-19(16-5-1-2-6-17(16)24)26-22-25-18-7-3-4-8-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.313 g/mol  logS: -7.42739  SlogP: 6.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13141  Sterimol/B1: 2.83692  Sterimol/B2: 5.7272  Sterimol/B3: 6.37769
  Sterimol/B4: 7.20145  Sterimol/L: 15.4689 
 
 Surface and Volume Properties
  Accessible surface: 628.6  Positive charged surface: 317.102  Negative charged surface: 311.498  Volume: 362.25
  Hydrophobic surface: 566.512  Hydrophilic surface: 62.088
 
 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


MMs01950067
IBS-ZINC05457312