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MAYBRIDGE-ZINC04324162

 MMsINC code: MMs02166373
Type: Neutral
Formula: C22H29N4S+
SMILES:   s1c2c(ncnc2NC2CC[NH+](CC2)Cc2ccccc2)cc1C(C)(C)C
InChI:   InChI=1/C22H28N4S/c1-22(2,3)19-13-18-20(27-19)21(24-15-23-18)25-17-9-11-26(12-10-17)14-16-7-5-4-6-8-16/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.568 g/mol  logS: -4.97717  SlogP: 3.9146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738396  Sterimol/B1: 2.661  Sterimol/B2: 3.47815  Sterimol/B3: 6.14173
  Sterimol/B4: 7.11647  Sterimol/L: 19.5195 
 
 Surface and Volume Properties
  Accessible surface: 685.052  Positive charged surface: 490.864  Negative charged surface: 194.188  Volume: 393.75
  Hydrophobic surface: 543.958  Hydrophilic surface: 141.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02166374
MAYBRIDGE-ZINC04324162