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MAYBRIDGE-ZINC04324160

 MMsINC code: MMs02166370
Type: Neutral
Formula: C24H25N4S+
SMILES:   s1c2c(ncnc2NC2CC[NH+](CC2)Cc2ccccc2)cc1-c1ccccc1
InChI:   InChI=1/C24H24N4S/c1-3-7-18(8-4-1)16-28-13-11-20(12-14-28)27-24-23-21(25-17-26-24)15-22(29-23)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.558 g/mol  logS: -6.45365  SlogP: 4.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587586  Sterimol/B1: 2.26493  Sterimol/B2: 3.53158  Sterimol/B3: 6.4266
  Sterimol/B4: 7.41938  Sterimol/L: 20.7573 
 
 Surface and Volume Properties
  Accessible surface: 707.676  Positive charged surface: 463.142  Negative charged surface: 244.535  Volume: 400.375
  Hydrophobic surface: 611.774  Hydrophilic surface: 95.902
 
 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


MMs02166371
MAYBRIDGE-ZINC04324160