MMsINC Database Search


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MMsINC code: MMs01155580

Type: Neutral
Formula: C₂₂H₁₇F₂N₃O

SMILES:

Fc1ccccc1C(CC(=O)Nc1ccccc1F)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C22H17F2N3O/c23-17-8-2-1-7-15(17)16(20-14-25-21-11-5-6-12-27(20)21)13-22(28)26-19-10-4-3-9-18(19)24/h1-12,14,16H,13H2,(H,26,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2812 kcal/mol

Physical Properties
Molecular Weight: 377.394 g/mol	logS: -4.91444	SlogP: 4.8195	Reactive groups: 0

Topological Properties
Globularity: 0.157213	Sterimol/B1: 3.01949	Sterimol/B2: 3.22242	Sterimol/B3: 5.65833
Sterimol/B4: 6.84368	Sterimol/L: 17.1988

Surface and Volume Properties
Accessible surface: 613.599	Positive charged surface: 330.173	Negative charged surface: 283.426	Volume: 346.625
Hydrophobic surface: 566.416	Hydrophilic surface: 47.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.