MMsINC Database Search


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MMsINC code: MMs01059006

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O

SMILES:

Fc1ccc(F)cc1NC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H18F2N4O/c1-2-20-26-18-4-3-11-25-22(18)28(20)16-8-5-14(6-9-16)12-21(29)27-19-13-15(23)7-10-17(19)24/h3-11,13H,2,12H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.384 kcal/mol

Physical Properties
Molecular Weight: 392.409 g/mol	logS: -6.31685	SlogP: 4.44224	Reactive groups: 0

Topological Properties
Globularity: 0.0477718	Sterimol/B1: 2.5488	Sterimol/B2: 3.23511	Sterimol/B3: 4.09978
Sterimol/B4: 9.09529	Sterimol/L: 17.9946

Surface and Volume Properties
Accessible surface: 657.96	Positive charged surface: 402.733	Negative charged surface: 255.227	Volume: 360.25
Hydrophobic surface: 567.86	Hydrophilic surface: 90.1

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.