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PUBCHEM-ZINC06179515

 MMsINC code: MMs03584353
Type: Neutral
Formula: C27H26N5OPS
SMILES:   S=P(Oc1ccc(cc1)\C=N\n1cnnc1)(\C=C\1/N(c2c(cccc2)C/1(C)C)C)c1
ccccc1
InChI:   InChI=1/C27H26N5OPS/c1-27(2)24-11-7-8-12-25(24)31(3)26(27)18-34(35,23-9-5-4-6-10-23)33-22-15-13-21(14-16-22)17-30-32-19-28-29-20-32/h4-20H,1-3H3/b26-18-,30-17+/t34-/m0/s1

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Potential Energy
Epot(MMFF94)=221.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.579 g/mol  logS: -7.28297  SlogP: 5.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384439  Sterimol/B1: 3.04468  Sterimol/B2: 5.01619  Sterimol/B3: 5.95125
  Sterimol/B4: 7.36617  Sterimol/L: 20.7638 
 
 Surface and Volume Properties
  Accessible surface: 758.143  Positive charged surface: 444.088  Negative charged surface: 314.055  Volume: 471.125
  Hydrophobic surface: 606.713  Hydrophilic surface: 151.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.