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MMsINC code: MMs01897021

Type: Neutral
Formula: C₂₂H₁₆FN₃O₄

SMILES:

Fc1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C22H16FN3O4/c1-30-16-9-5-14(6-10-16)19(27)17-18(13-3-7-15(23)8-4-13)26(21(29)20(17)28)22-24-11-2-12-25-22/h2-12,18,28H,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.812 kcal/mol

Physical Properties
Molecular Weight: 405.385 g/mol	logS: -5.53642	SlogP: 3.5027	Reactive groups: 1

Topological Properties
Globularity: 0.241727	Sterimol/B1: 2.83045	Sterimol/B2: 3.04119	Sterimol/B3: 7.39132
Sterimol/B4: 8.05695	Sterimol/L: 15.3946

Surface and Volume Properties
Accessible surface: 633.688	Positive charged surface: 398.11	Negative charged surface: 235.579	Volume: 358.875
Hydrophobic surface: 502.352	Hydrophilic surface: 131.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01897022
IBS-ZINC04813188