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PUBCHEM-ZINC03591233

 MMsINC code: MMs03018078
Type: Neutral
Formula: C20H18FN3O4
SMILES:   Fc1c2c([nH]cc2C(=O)C(=O)N2CCN(CC2)C(=O)c2occc2C)ccc1
InChI:   InChI=1/C20H18FN3O4/c1-12-5-10-28-18(12)20(27)24-8-6-23(7-9-24)19(26)17(25)13-11-22-15-4-2-3-14(21)16(13)15/h2-5,10-11,22H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.379 g/mol  logS: -4.23661  SlogP: 2.37572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199968  Sterimol/B1: 2.87071  Sterimol/B2: 3.14489  Sterimol/B3: 4.94652
  Sterimol/B4: 5.24434  Sterimol/L: 18.6463 
 
 Surface and Volume Properties
  Accessible surface: 612.546  Positive charged surface: 373.782  Negative charged surface: 233.199  Volume: 340.125
  Hydrophobic surface: 497.736  Hydrophilic surface: 114.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.