MMsINC Database Search


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MMsINC code: MMs01070123

Type: Neutral
Formula: C₂₂H₁₉FN₄O

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCc2ccccc2)C)C)ccc1

InChI:

InChI=1/C22H19FN4O/c1-14-11-19(22(28)24-13-16-7-4-3-5-8-16)20-15(2)26-27(21(20)25-14)18-10-6-9-17(23)12-18/h3-12H,13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3339 kcal/mol

Physical Properties
Molecular Weight: 374.419 g/mol	logS: -6.20018	SlogP: 4.37284	Reactive groups: 0

Topological Properties
Globularity: 0.0539626	Sterimol/B1: 1.969	Sterimol/B2: 3.3613	Sterimol/B3: 4.49137
Sterimol/B4: 9.13601	Sterimol/L: 19.1522

Surface and Volume Properties
Accessible surface: 650.512	Positive charged surface: 368.493	Negative charged surface: 276.365	Volume: 356.875
Hydrophobic surface: 603.023	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.