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IBS-ZINC05208327

 MMsINC code: MMs01930916
Type: Neutral
Formula: C22H26ClN6+
SMILES:   Clc1ccccc1-c1c2n(nc1)C(NCCCn1cc[nH+]c1)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H25ClN6/c1-22(2,3)19-13-20(25-9-6-11-28-12-10-24-15-28)29-21(27-19)17(14-26-29)16-7-4-5-8-18(16)23/h4-5,7-8,10,12-15,25H,6,9,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.945 g/mol  logS: -5.26823  SlogP: 4.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546522  Sterimol/B1: 2.49446  Sterimol/B2: 3.64143  Sterimol/B3: 4.89083
  Sterimol/B4: 9.21939  Sterimol/L: 19.9588 
 
 Surface and Volume Properties
  Accessible surface: 719.562  Positive charged surface: 530.501  Negative charged surface: 189.06  Volume: 404.875
  Hydrophobic surface: 539.051  Hydrophilic surface: 180.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01930917
IBS-ZINC05208327