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ASINEX-ZINC01350055

 MMsINC code: MMs00242667
Type: Neutral
Formula: C23H28N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4OS/c1-4-28-19-9-7-18(8-10-19)24-23(29)27-11-5-6-17(14-27)22-25-20-12-15(2)16(3)13-21(20)26-22/h7-10,12-13,17H,4-6,11,14H2,1-3H3,(H,24,29)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.891 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: 0.0390724  Sterimol/B1: 2.52794  Sterimol/B2: 3.88967  Sterimol/B3: 4.15261
  Sterimol/B4: 8.03147  Sterimol/L: 22.8592 
 
 Surface and Volume Properties
  Accessible surface: 727.626  Positive charged surface: 474.151  Negative charged surface: 253.475  Volume: 402.5
  Hydrophobic surface: 601.844  Hydrophilic surface: 125.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.