MMsINC Database Search


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MMsINC code: MMs00485480

Type: Neutral
Formula: C₁₉H₁₉F₂NO₂

SMILES:

Fc1ccc(cc1)C1(O)CCN(CC1C(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7061 kcal/mol

Physical Properties
Molecular Weight: 331.362 g/mol	logS: -3.85009	SlogP: 3.2985	Reactive groups: 0

Topological Properties
Globularity: 0.185199	Sterimol/B1: 1.969	Sterimol/B2: 3.3406	Sterimol/B3: 4.06277
Sterimol/B4: 11.144	Sterimol/L: 12.7888

Surface and Volume Properties
Accessible surface: 537.496	Positive charged surface: 324.208	Negative charged surface: 213.288	Volume: 308
Hydrophobic surface: 496.376	Hydrophilic surface: 41.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00485481
CHEMBLOCK-ZINC00000310