MMsINC Database Search


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MMsINC code: MMs01135604

Type: Neutral
Formula: C₂₂H₁₇F₂N₃O

SMILES:

Fc1ccccc1C(CC(=O)Nc1ccc(F)cc1)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C22H17F2N3O/c23-15-8-10-16(11-9-15)26-22(28)13-18(17-5-1-2-6-19(17)24)20-14-25-21-7-3-4-12-27(20)21/h1-12,14,18H,13H2,(H,26,28)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1058 kcal/mol

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

Topological Properties
Globularity: 0.150769	Sterimol/B1: 2.77848	Sterimol/B2: 3.28067	Sterimol/B3: 5.8514
Sterimol/B4: 6.76923	Sterimol/L: 17.5871

Surface and Volume Properties
Accessible surface: 614.238	Positive charged surface: 327.624	Negative charged surface: 286.615	Volume: 346.625
Hydrophobic surface: 564.083	Hydrophilic surface: 50.155

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.