MMsINC Database Search


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MMsINC code: MMs01070155

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCc2ccc(F)cc2)C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6884 kcal/mol

Physical Properties
Molecular Weight: 392.409 g/mol	logS: -6.49516	SlogP: 4.51194	Reactive groups: 0

Topological Properties
Globularity: 0.0542828	Sterimol/B1: 1.969	Sterimol/B2: 3.34943	Sterimol/B3: 4.49267
Sterimol/B4: 9.1367	Sterimol/L: 19.3773

Surface and Volume Properties
Accessible surface: 656.408	Positive charged surface: 357.533	Negative charged surface: 293.221	Volume: 358.25
Hydrophobic surface: 608.919	Hydrophilic surface: 47.489

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.