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PUBCHEM-ZINC05176008

MMsINC code: MMs03220569

Type: Neutral
Formula: C19H26N4OS
SMILES:   S(C(C)C)c1nc(nc(N2CCN(CC2)C)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H26N4OS/c1-14(2)25-18-13-17(23-11-9-22(3)10-12-23)20-19(21-18)15-5-7-16(24-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -5.29626  SlogP: 3.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362725  Sterimol/B1: 2.146  Sterimol/B2: 2.64562  Sterimol/B3: 3.8357
  Sterimol/B4: 12.7136  Sterimol/L: 15.2605 
 
 Surface and Volume Properties
  Accessible surface: 638.542  Positive charged surface: 475.791  Negative charged surface: 157.172  Volume: 357.375
  Hydrophobic surface: 525.162  Hydrophilic surface: 113.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03220570
PUBCHEM-ZINC05176008