MMsINC Database Search


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MMsINC code: MMs00502481

Type: Neutral
Formula: C₁₅H₂₀F₃N₃O

SMILES:

FC(F)(F)c1ccccc1NC(=O)CCN1CCN(CC1)C

InChI:

InChI=1/C15H20F3N3O/c1-20-8-10-21(11-9-20)7-6-14(22)19-13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8552 kcal/mol

Physical Properties
Molecular Weight: 315.339 g/mol	logS: -2.47006	SlogP: 2.5929	Reactive groups: 0

Topological Properties
Globularity: 0.0411724	Sterimol/B1: 2.97324	Sterimol/B2: 3.81571	Sterimol/B3: 3.90278
Sterimol/B4: 4.90529	Sterimol/L: 17.3949

Surface and Volume Properties
Accessible surface: 545.964	Positive charged surface: 365.279	Negative charged surface: 180.685	Volume: 285.125
Hydrophobic surface: 418.522	Hydrophilic surface: 127.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00502482
CHEMBLOCK-ZINC00208508