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IBS-ZINC02430587

 MMsINC code: MMs01861630
Type: Neutral
Formula: C24H23N4OS+
SMILES:   s1cc(nc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H22N4OS/c1-17-9-11-18(12-10-17)20-16-30-24(25-20)26-22(29)15-27-14-21(19-6-3-2-4-7-19)28-13-5-8-23(27)28/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.70227  SlogP: 4.99219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449623  Sterimol/B1: 3.99073  Sterimol/B2: 4.21985  Sterimol/B3: 5.37133
  Sterimol/B4: 6.18398  Sterimol/L: 22.0816 
 
 Surface and Volume Properties
  Accessible surface: 725.141  Positive charged surface: 449.918  Negative charged surface: 275.224  Volume: 404.125
  Hydrophobic surface: 628.982  Hydrophilic surface: 96.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.