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IBS-ZINC06764591

 MMsINC code: MMs01972024
Type: Neutral
Formula: C22H22ClN6+
SMILES:   Clc1ccccc1-c1c2n(nc1)C(N1CCN(CC1)c1[nH+]cccc1)=CC(=N2)C
InChI:   InChI=1/C22H21ClN6/c1-16-14-21(28-12-10-27(11-13-28)20-8-4-5-9-24-20)29-22(26-16)18(15-25-29)17-6-2-3-7-19(17)23/h2-9,14-15H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.913 g/mol  logS: -5.22324  SlogP: 3.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636058  Sterimol/B1: 2.28945  Sterimol/B2: 3.66673  Sterimol/B3: 4.15564
  Sterimol/B4: 8.93221  Sterimol/L: 19.6591 
 
 Surface and Volume Properties
  Accessible surface: 681.689  Positive charged surface: 454.109  Negative charged surface: 227.58  Volume: 385.625
  Hydrophobic surface: 601.011  Hydrophilic surface: 80.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01972025
IBS-ZINC06764591