MMsINC Database Search


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MMsINC code: MMs00709709

Type: Neutral
Formula: C₁₇H₁₈F₃NO

SMILES:

FC(F)(F)c1ccccc1CNCCc1ccc(OC)cc1

InChI:

InChI=1/C17H18F3NO/c1-22-15-8-6-13(7-9-15)10-11-21-12-14-4-2-3-5-16(14)17(18,19)20/h2-9,21H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5597 kcal/mol

Physical Properties
Molecular Weight: 309.331 g/mol	logS: -4.06168	SlogP: 4.62417	Reactive groups: 0

Topological Properties
Globularity: 0.0311098	Sterimol/B1: 2.64484	Sterimol/B2: 3.61646	Sterimol/B3: 3.73954
Sterimol/B4: 5.16401	Sterimol/L: 18.3894

Surface and Volume Properties
Accessible surface: 556.994	Positive charged surface: 326.251	Negative charged surface: 230.744	Volume: 287.75
Hydrophobic surface: 445.631	Hydrophilic surface: 111.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00709710
CHEMBRIDGE-ZINC02466335