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PUBCHEM-ZINC04190131

 MMsINC code: MMs03097765
Type: Neutral
Formula: C27H24FN5O4
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C27H24FN5O4/c1-37-22-6-4-5-19(17-22)24-18-26(32(29-24)20-9-11-21(12-10-20)33(35)36)27(34)31-15-13-30(14-16-31)25-8-3-2-7-23(25)28/h2-12,17-18H,13-16H2,1H3

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Potential Energy
Epot(MMFF94)=241.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.518 g/mol  logS: -7.13321  SlogP: 4.5576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734631  Sterimol/B1: 3.03132  Sterimol/B2: 3.69781  Sterimol/B3: 5.33632
  Sterimol/B4: 12.9896  Sterimol/L: 19.4242 
 
 Surface and Volume Properties
  Accessible surface: 782.243  Positive charged surface: 441.543  Negative charged surface: 340.7  Volume: 452.25
  Hydrophobic surface: 642.736  Hydrophilic surface: 139.507
 
 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.