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CHEMDIV-ZINC02923532

 MMsINC code: MMs00891850
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1c2nc(nc(N3CCCCC3)c2c(C)c1C(=O)Nc1cc2c(nc1)cccc2)C
InChI:   InChI=1/C23H23N5OS/c1-14-19-21(28-10-6-3-7-11-28)25-15(2)26-23(19)30-20(14)22(29)27-17-12-16-8-4-5-9-18(16)24-13-17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -6.4097  SlogP: 5.09894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374389  Sterimol/B1: 3.55495  Sterimol/B2: 3.7749  Sterimol/B3: 4.69932
  Sterimol/B4: 7.0188  Sterimol/L: 18.4673 
 
 Surface and Volume Properties
  Accessible surface: 679.499  Positive charged surface: 438.066  Negative charged surface: 233.314  Volume: 392.5
  Hydrophobic surface: 583.789  Hydrophilic surface: 95.71
 
 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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Ions/Tautomers related molecules: no related molecules available.