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IBS-ZINC05459544

 MMsINC code: MMs01950418
Type: Neutral
Formula: C22H18Cl2N3+
SMILES:   Clc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccc(Cl)cc1)cccc3
InChI:   InChI=1/C22H17Cl2N3/c23-16-9-5-14(6-10-16)19-13-21(15-7-11-17(24)12-8-15)27-20-4-2-1-3-18(20)25-22(27)26-19/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)=22.0575 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: 0.216217  Sterimol/B1: 2.67748  Sterimol/B2: 3.82355  Sterimol/B3: 4.869
  Sterimol/B4: 9.87809  Sterimol/L: 15.2475 
 
 Surface and Volume Properties
  Accessible surface: 626.022  Positive charged surface: 311.717  Negative charged surface: 314.306  Volume: 362.625
  Hydrophobic surface: 564.239  Hydrophilic surface: 61.783
 
 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


MMs01950419
IBS-ZINC05459544