MMsINC Database Search


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MMsINC code: MMs03024258

Type: Neutral
Formula: C₁₉H₂₀F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CC(NC(=O)CCc1ccccc1)C

InChI:

InChI=1/C19H20F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14H,10-12H2,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1726 kcal/mol

Physical Properties
Molecular Weight: 335.369 g/mol	logS: -4.68753	SlogP: 4.69684	Reactive groups: 0

Topological Properties
Globularity: 0.0786452	Sterimol/B1: 1.969	Sterimol/B2: 3.85155	Sterimol/B3: 4.0105
Sterimol/B4: 8.7345	Sterimol/L: 16.7228

Surface and Volume Properties
Accessible surface: 598.805	Positive charged surface: 306.364	Negative charged surface: 292.44	Volume: 317.5
Hydrophobic surface: 442.65	Hydrophilic surface: 156.155

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