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CHEMDIV-ZINC02295528

 MMsINC code: MMs00873276
Type: Neutral
Formula: C24H28N5S+
SMILES:   s1c2c(ncnc2NCCC[NH+](C)C)c2c3c(CCCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C24H27N5S/c1-29(2)14-8-13-25-23-22-21(26-15-27-23)19-17-11-6-7-12-18(17)20(28-24(19)30-22)16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,25,26,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.589 g/mol  logS: -7.25097  SlogP: 3.73174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251692  Sterimol/B1: 2.52689  Sterimol/B2: 4.39384  Sterimol/B3: 4.52856
  Sterimol/B4: 7.79964  Sterimol/L: 20.1764 
 
 Surface and Volume Properties
  Accessible surface: 730.228  Positive charged surface: 554.742  Negative charged surface: 169.633  Volume: 416.75
  Hydrophobic surface: 579.405  Hydrophilic surface: 150.823
 
 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


MMs00873277
CHEMDIV-ZINC02295528