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PUBCHEM-ZINC04186347

 MMsINC code: MMs03097207
Type: Neutral
Formula: C27H24FN5O4
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C27H24FN5O4/c1-37-22-12-6-19(7-13-22)24-18-26(32(29-24)20-8-10-21(11-9-20)33(35)36)27(34)31-16-14-30(15-17-31)25-5-3-2-4-23(25)28/h2-13,18H,14-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.091 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: 0.076897  Sterimol/B1: 2.12672  Sterimol/B2: 4.29097  Sterimol/B3: 4.65268
  Sterimol/B4: 15.1698  Sterimol/L: 17.6036 
 
 Surface and Volume Properties
  Accessible surface: 795.873  Positive charged surface: 449.014  Negative charged surface: 346.859  Volume: 452
  Hydrophobic surface: 652.711  Hydrophilic surface: 143.162
 
 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.