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ENAMINE-ZINC03433051

 MMsINC code: MMs01438749
Type: Neutral
Formula: C28H27FN4O4
SMILES:   Fc1ccc(Oc2n(nc(C)c2\C=N\NC(=O)c2cc(OC)c(OC(C)C)cc2)-c2ccccc2
)cc1
InChI:   InChI=1/C28H27FN4O4/c1-18(2)36-25-15-10-20(16-26(25)35-4)27(34)31-30-17-24-19(3)32-33(22-8-6-5-7-9-22)28(24)37-23-13-11-21(29)12-14-23/h5-18H,1-4H3,(H,31,34)/b30-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.546 g/mol  logS: -7.14958  SlogP: 5.67182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340659  Sterimol/B1: 2.45052  Sterimol/B2: 4.14911  Sterimol/B3: 4.22163
  Sterimol/B4: 10.1989  Sterimol/L: 22.5233 
 
 Surface and Volume Properties
  Accessible surface: 838.828  Positive charged surface: 507.577  Negative charged surface: 331.251  Volume: 472.125
  Hydrophobic surface: 709.137  Hydrophilic surface: 129.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.