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IBS-ZINC02422415

 MMsINC code: MMs01858912
Type: Neutral
Formula: C25H30N5S+
SMILES:   s1c2c(ncnc2NCCC[NH+](CC)CC)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C25H29N5S/c1-3-30(4-2)15-9-14-26-24-23-22(27-16-28-24)20-18-12-8-13-19(18)21(29-25(20)31-23)17-10-6-5-7-11-17/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,26,27,28)/p+1

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Potential Energy
Epot(MMFF94)=61.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.616 g/mol  logS: -7.39017  SlogP: 4.12184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288282  Sterimol/B1: 2.16298  Sterimol/B2: 4.8325  Sterimol/B3: 5.59593
  Sterimol/B4: 7.43251  Sterimol/L: 21.5619 
 
 Surface and Volume Properties
  Accessible surface: 763.942  Positive charged surface: 542.542  Negative charged surface: 214.158  Volume: 436
  Hydrophobic surface: 601.224  Hydrophilic surface: 162.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01858913
IBS-ZINC02422415