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IBS-ZINC02422415

 MMsINC code: MMs01858913
Type: Tautomer
Formula: C25H29N5S
SMILES:   s1c2c(ncnc2NCCCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.608 g/mol  logS: -7.41456  SlogP: 5.53894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234101  Sterimol/B1: 2.58268  Sterimol/B2: 3.54179  Sterimol/B3: 4.86519
  Sterimol/B4: 8.58389  Sterimol/L: 21.2566 
 
 Surface and Volume Properties
  Accessible surface: 754.235  Positive charged surface: 529.512  Negative charged surface: 215.824  Volume: 429.25
  Hydrophobic surface: 613.201  Hydrophilic surface: 141.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01858912
IBS-ZINC02422415