MMsINC Database Search


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MMsINC code: MMs01563499

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cc(NCC(=O)Nc2cccc(C)c2C)ccc1

InChI:

InChI=1/C17H17F3N2O/c1-11-5-3-8-15(12(11)2)22-16(23)10-21-14-7-4-6-13(9-14)17(18,19)20/h3-9,21H,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.161 kcal/mol

Physical Properties
Molecular Weight: 322.33 g/mol	logS: -4.86871	SlogP: 4.68434	Reactive groups: 0

Topological Properties
Globularity: 0.0161143	Sterimol/B1: 2.86315	Sterimol/B2: 3.11797	Sterimol/B3: 3.95977
Sterimol/B4: 5.26714	Sterimol/L: 18.1478

Surface and Volume Properties
Accessible surface: 556.638	Positive charged surface: 281.694	Negative charged surface: 274.943	Volume: 292.125
Hydrophobic surface: 401.169	Hydrophilic surface: 155.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.