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PUBCHEM-ZINC05866674

MMsINC code: MMs03423856

Type: Neutral
Formula: C22H32N4OS
SMILES:   S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCCCN(CC)CC
InChI:   InChI=1/C22H32N4OS/c1-4-25(5-2)15-7-14-24-22(28)26(18-20-8-6-13-23-16-20)17-19-9-11-21(27-3)12-10-19/h6,8-13,16H,4-5,7,14-15,17-18H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.591 g/mol  logS: -4.03404  SlogP: 4.2316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530017  Sterimol/B1: 3.14869  Sterimol/B2: 3.39304  Sterimol/B3: 4.94844
  Sterimol/B4: 11.5944  Sterimol/L: 17.2976 
 
 Surface and Volume Properties
  Accessible surface: 721.412  Positive charged surface: 521.564  Negative charged surface: 199.848  Volume: 414.375
  Hydrophobic surface: 588.837  Hydrophilic surface: 132.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03423857
PUBCHEM-ZINC05866674