MMsINC Database Search


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MMsINC code: MMs01208213

Type: Neutral
Formula: C₂₂H₁₆F₂N₄O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(-n2nc(OC)nc2-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C22H16F2N4O2/c1-30-22-26-20(14-8-10-16(23)11-9-14)28(27-22)19-7-3-6-18(13-19)25-21(29)15-4-2-5-17(24)12-15/h2-13H,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.414 kcal/mol

Physical Properties
Molecular Weight: 406.392 g/mol	logS: -7.59898	SlogP: 4.4734	Reactive groups: 0

Topological Properties
Globularity: 0.0789972	Sterimol/B1: 2.55105	Sterimol/B2: 3.53951	Sterimol/B3: 4.257
Sterimol/B4: 10.0883	Sterimol/L: 17.7778

Surface and Volume Properties
Accessible surface: 659.895	Positive charged surface: 362.176	Negative charged surface: 297.719	Volume: 359
Hydrophobic surface: 572.636	Hydrophilic surface: 87.259

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.