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PUBCHEM-ZINC04189247

 MMsINC code: MMs03097670
Type: Neutral
Formula: C28H26FN5O4
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1OCC)-c1ccc([N+](=
O)[O-])cc1
InChI:   InChI=1/C28H26FN5O4/c1-2-38-27-10-6-5-9-25(27)31-15-17-32(18-16-31)28(35)26-19-24(22-7-3-4-8-23(22)29)30-33(26)20-11-13-21(14-12-20)34(36)37/h3-14,19H,2,15-18H2,1H3

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Potential Energy
Epot(MMFF94)=225.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.545 g/mol  logS: -7.46042  SlogP: 4.9477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879791  Sterimol/B1: 2.34829  Sterimol/B2: 6.58362  Sterimol/B3: 7.08341
  Sterimol/B4: 10.0022  Sterimol/L: 17.7245 
 
 Surface and Volume Properties
  Accessible surface: 818.482  Positive charged surface: 469.977  Negative charged surface: 348.505  Volume: 469.375
  Hydrophobic surface: 663.289  Hydrophilic surface: 155.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.