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ASINEX-ZINC01327100

 MMsINC code: MMs00235706
Type: Neutral
Formula: C23H28N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4OS/c1-4-28-19-7-5-18(6-8-19)24-23(29)27-11-9-17(10-12-27)22-25-20-13-15(2)16(3)14-21(20)26-22/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,24,29)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.60904  SlogP: 5.15484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286256  Sterimol/B1: 3.35445  Sterimol/B2: 3.88295  Sterimol/B3: 4.12429
  Sterimol/B4: 6.64243  Sterimol/L: 23.5383 
 
 Surface and Volume Properties
  Accessible surface: 722.696  Positive charged surface: 475.238  Negative charged surface: 247.458  Volume: 401.625
  Hydrophobic surface: 596.461  Hydrophilic surface: 126.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.