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ASINEX-ZINC04858936

 MMsINC code: MMs00386290
Type: Neutral
Formula: C22H27N4S+
SMILES:   S=C(Nc1ccc(cc1)CC)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C22H26N4S/c1-3-16-7-9-18(10-8-16)23-22(27)26-12-4-5-17(14-26)21-24-19-11-6-15(2)13-20(19)25-21/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,23,27)(H,24,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.552 g/mol  logS: -6.72228  SlogP: 4.42919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603468  Sterimol/B1: 2.14884  Sterimol/B2: 4.23921  Sterimol/B3: 5.19788
  Sterimol/B4: 7.4147  Sterimol/L: 20.4864 
 
 Surface and Volume Properties
  Accessible surface: 689.036  Positive charged surface: 451.149  Negative charged surface: 237.887  Volume: 386.375
  Hydrophobic surface: 528.568  Hydrophilic surface: 160.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00386291
ASINEX-ZINC04858936