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PUBCHEM-ZINC06190377

 MMsINC code: MMs03590620
Type: Neutral
Formula: C23H23ClN5O+
SMILES:   Clc1cc2nccc(-[n+]3[nH]c(CN4CCOCC4)c(-c4ccccc4)c3N)c2cc1
InChI:   InChI=1/C23H22ClN5O/c24-17-6-7-18-19(14-17)26-9-8-21(18)29-23(25)22(16-4-2-1-3-5-16)20(27-29)15-28-10-12-30-13-11-28/h1-9,14H,10-13,15H2,(H2,25,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.924 g/mol  logS: -5.6116  SlogP: 3.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914438  Sterimol/B1: 2.59152  Sterimol/B2: 2.64702  Sterimol/B3: 4.62397
  Sterimol/B4: 9.44562  Sterimol/L: 17.5809 
 
 Surface and Volume Properties
  Accessible surface: 660.216  Positive charged surface: 426.008  Negative charged surface: 231.137  Volume: 397
  Hydrophobic surface: 558.003  Hydrophilic surface: 102.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03590621
PUBCHEM-ZINC06190377