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PUBCHEM-ZINC05669327

 MMsINC code: MMs03341193
Type: Neutral
Formula: C21H21ClN5+
SMILES:   Clc1ccc(cc1)-c1c2[n+]([nH]c1)c(Nc1ccncc1)cc(n2)C(C)(C)C
InChI:   InChI=1/C21H20ClN5/c1-21(2,3)18-12-19(25-16-8-10-23-11-9-16)27-20(26-18)17(13-24-27)14-4-6-15(22)7-5-14/h4-13H,1-3H3,(H,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.887 g/mol  logS: -5.85597  SlogP: 4.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731644  Sterimol/B1: 2.21655  Sterimol/B2: 2.851  Sterimol/B3: 4.90264
  Sterimol/B4: 8.16412  Sterimol/L: 18.1391 
 
 Surface and Volume Properties
  Accessible surface: 628.542  Positive charged surface: 379.392  Negative charged surface: 249.15  Volume: 363.625
  Hydrophobic surface: 484.748  Hydrophilic surface: 143.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.