MMsINC Database Search


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MMsINC code: MMs01211084

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)Nc2cc(F)ccc2)c(cc1C)C

InChI:

InChI=1/C20H17F3N2O/c1-12-8-13(2)25(11-14-6-7-17(22)18(23)9-14)19(12)20(26)24-16-5-3-4-15(21)10-16/h3-10H,11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4059 kcal/mol

Physical Properties
Molecular Weight: 358.363 g/mol	logS: -4.97172	SlogP: 5.08924	Reactive groups: 0

Topological Properties
Globularity: 0.116386	Sterimol/B1: 2.19651	Sterimol/B2: 2.22274	Sterimol/B3: 5.57052
Sterimol/B4: 9.09179	Sterimol/L: 14.9842

Surface and Volume Properties
Accessible surface: 576.625	Positive charged surface: 287.976	Negative charged surface: 288.649	Volume: 324.125
Hydrophobic surface: 536.165	Hydrophilic surface: 40.46

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

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Ions/Tautomers related molecules: no related molecules available.