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CHEMBLOCK-ZINC04624611

 MMsINC code: MMs00564522
Type: Tautomer
Formula: C21H27ClN4+2
SMILES:   Clc1ccc(cc1)CNc1cc2[nH+]c(n(c2cc1)C)C[NH+]1CCCCC1
InChI:   InChI=1/C21H25ClN4/c1-25-20-10-9-18(23-14-16-5-7-17(22)8-6-16)13-19(20)24-21(25)15-26-11-3-2-4-12-26/h5-10,13,23H,2-4,11-12,14-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.928 g/mol  logS: -4.40588  SlogP: 3.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533084  Sterimol/B1: 2.13993  Sterimol/B2: 3.88058  Sterimol/B3: 4.11687
  Sterimol/B4: 7.70961  Sterimol/L: 20.6869 
 
 Surface and Volume Properties
  Accessible surface: 666.472  Positive charged surface: 467.248  Negative charged surface: 199.225  Volume: 374.5
  Hydrophobic surface: 569.128  Hydrophilic surface: 97.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00564521
CHEMBLOCK-ZINC04624611