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ASINEX-ZINC04858978

 MMsINC code: MMs00386345
Type: Neutral
Formula: C23H28N4OS
SMILES:   S=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)Nc1ccccc1OCC
InChI:   InChI=1/C23H28N4OS/c1-2-28-21-14-8-7-13-20(21)26-23(29)27(17-9-3-4-10-17)16-15-22-24-18-11-5-6-12-19(18)25-22/h5-8,11-14,17H,2-4,9-10,15-16H2,1H3,(H,24,25)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.19018  SlogP: 5.14567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937618  Sterimol/B1: 2.70446  Sterimol/B2: 4.57225  Sterimol/B3: 6.23952
  Sterimol/B4: 6.71693  Sterimol/L: 19.9861 
 
 Surface and Volume Properties
  Accessible surface: 699.316  Positive charged surface: 440.943  Negative charged surface: 258.373  Volume: 405.5
  Hydrophobic surface: 562.173  Hydrophilic surface: 137.143
 
 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.