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IBS-ZINC06759821

 MMsINC code: MMs01970173
Type: Neutral
Formula: C22H28ClN6+
SMILES:   Clc1ccccc1Cn1ncc2c1ncnc2N1CC[NH+](CC1)C1CCCCC1
InChI:   InChI=1/C22H27ClN6/c23-20-9-5-4-6-17(20)15-29-22-19(14-26-29)21(24-16-25-22)28-12-10-27(11-13-28)18-7-2-1-3-8-18/h4-6,9,14,16,18H,1-3,7-8,10-13,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.961 g/mol  logS: -5.46331  SlogP: 2.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642096  Sterimol/B1: 3.07318  Sterimol/B2: 4.77876  Sterimol/B3: 4.77928
  Sterimol/B4: 5.99596  Sterimol/L: 19.222 
 
 Surface and Volume Properties
  Accessible surface: 675.294  Positive charged surface: 500.221  Negative charged surface: 170.064  Volume: 402
  Hydrophobic surface: 580.603  Hydrophilic surface: 94.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01970174
IBS-ZINC06759821