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CHEMDIV-ZINC06745051

 MMsINC code: MMs01008816
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCN2CCCC2)ccc1
InChI:   InChI=1/C23H26N4OS/c1-29-18-8-6-7-17(15-18)25-22-16-20(19-9-2-3-10-21(19)26-22)23(28)24-11-14-27-12-4-5-13-27/h2-3,6-10,15-16H,4-5,11-14H2,1H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -5.5228  SlogP: 4.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026888  Sterimol/B1: 2.35025  Sterimol/B2: 4.48931  Sterimol/B3: 4.627
  Sterimol/B4: 7.86549  Sterimol/L: 21.0062 
 
 Surface and Volume Properties
  Accessible surface: 717.487  Positive charged surface: 462.361  Negative charged surface: 249.728  Volume: 397.375
  Hydrophobic surface: 607.905  Hydrophilic surface: 109.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01008817
CHEMDIV-ZINC06745051