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ASINEX-ZINC01358317

 MMsINC code: MMs00245147
Type: Neutral
Formula: C21H24N4OS
SMILES:   S=C(Nc1ccccc1OCC)N1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-2-26-19-12-6-5-11-18(19)24-21(27)25-13-7-8-15(14-25)20-22-16-9-3-4-10-17(16)23-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,23)(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.6612  SlogP: 4.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604924  Sterimol/B1: 1.99606  Sterimol/B2: 3.3111  Sterimol/B3: 5.1366
  Sterimol/B4: 8.48084  Sterimol/L: 19.0727 
 
 Surface and Volume Properties
  Accessible surface: 666.639  Positive charged surface: 427.009  Negative charged surface: 239.631  Volume: 368.125
  Hydrophobic surface: 544.456  Hydrophilic surface: 122.183
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.