MMsINC Database Search


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MMsINC code: MMs03071816

Type: Neutral
Formula: C₁₉H₁₅F₂NO₂

SMILES:

Fc1cc(ccc1F)-c1nc2c(cc(cc2)C(C)C)c(c1)C(O)=O

InChI:

InChI=1/C19H15F2NO2/c1-10(2)11-4-6-17-13(7-11)14(19(23)24)9-18(22-17)12-3-5-15(20)16(21)8-12/h3-10H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7535 kcal/mol

Physical Properties
Molecular Weight: 327.33 g/mol	logS: -6.43232	SlogP: 5.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0304616	Sterimol/B1: 2.37744	Sterimol/B2: 3.9708	Sterimol/B3: 4.87106
Sterimol/B4: 6.87454	Sterimol/L: 16.5402

Surface and Volume Properties
Accessible surface: 547.91	Positive charged surface: 287.299	Negative charged surface: 249.54	Volume: 295.875
Hydrophobic surface: 399.605	Hydrophilic surface: 148.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071817
PUBCHEM-ZINC03757263