MMsINC Database Search


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MMsINC code: MMs01047463

Type: Neutral
Formula: C₂₂H₁₉FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19FN4O/c1-14-12-19(22(28)24-13-16-8-10-17(23)11-9-16)20-15(2)26-27(21(20)25-14)18-6-4-3-5-7-18/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)=97.0892 kcal/mol

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

Topological Properties
Globularity: 0.0542721	Sterimol/B1: 1.969	Sterimol/B2: 3.33271	Sterimol/B3: 4.51099
Sterimol/B4: 9.1382	Sterimol/L: 19.3762

Surface and Volume Properties
Accessible surface: 651.285	Positive charged surface: 368.725	Negative charged surface: 276.906	Volume: 354.375
Hydrophobic surface: 603.867	Hydrophilic surface: 47.418

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.