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PUBCHEM-ZINC02933648

 MMsINC code: MMs02962156
Type: Neutral
Formula: C28H22FN5O2
SMILES:   Fc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)C(Oc1c2ncccc2ccc1)C)-c1ccccc1
InChI:   InChI=1/C28H22FN5O2/c1-19(36-25-11-5-7-20-8-6-16-30-27(20)25)28(35)32-31-17-22-18-34(24-9-3-2-4-10-24)33-26(22)21-12-14-23(29)15-13-21/h2-19H,1H3,(H,32,35)/b31-17+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=175.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.515 g/mol  logS: -7.37479  SlogP: 5.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238967  Sterimol/B1: 2.30183  Sterimol/B2: 3.08663  Sterimol/B3: 4.83807
  Sterimol/B4: 8.35694  Sterimol/L: 22.9747 
 
 Surface and Volume Properties
  Accessible surface: 776.923  Positive charged surface: 435.494  Negative charged surface: 336.985  Volume: 450.125
  Hydrophobic surface: 655.536  Hydrophilic surface: 121.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.