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PUBCHEM-ZINC06420880

 MMsINC code: MMs03722966
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1ccc(OC)cc1)CCCn1ccnc1
InChI:   InChI=1/C22H26N4OS/c1-18-5-3-6-20(15-18)24-22(28)26(13-4-12-25-14-11-23-17-25)16-19-7-9-21(27-2)10-8-19/h3,5-11,14-15,17H,4,12-13,16H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -5.56232  SlogP: 5.02222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119246  Sterimol/B1: 2.21307  Sterimol/B2: 2.46673  Sterimol/B3: 6.09911
  Sterimol/B4: 11.8348  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 699.379  Positive charged surface: 476.807  Negative charged surface: 222.573  Volume: 397.125
  Hydrophobic surface: 605.042  Hydrophilic surface: 94.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.