MMsINC Database Search


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MMsINC code: MMs00798338

Type: Neutral
Formula: C₁₉H₂₀F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NCCOc1ccc(cc1)CCC

InChI:

InChI=1/C19H20F3NO2/c1-2-5-14-8-10-15(11-9-14)25-13-12-23-18(24)16-6-3-4-7-17(16)19(20,21)22/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7968 kcal/mol

Physical Properties
Molecular Weight: 351.368 g/mol	logS: -5.93664	SlogP: 4.77817	Reactive groups: 0

Topological Properties
Globularity: 0.0295661	Sterimol/B1: 3.26651	Sterimol/B2: 3.5059	Sterimol/B3: 4.55881
Sterimol/B4: 4.78965	Sterimol/L: 19.6829

Surface and Volume Properties
Accessible surface: 621.33	Positive charged surface: 347.128	Negative charged surface: 274.202	Volume: 322.125
Hydrophobic surface: 480.818	Hydrophilic surface: 140.512

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: no related molecules available.