MMsINC Database Search


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MMsINC code: MMs03652717

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2ncc(cc2)CCCC)cc1

InChI:

InChI=1/C17H17F3N2O2/c1-2-3-4-12-5-10-15(21-11-12)16(23)22-13-6-8-14(9-7-13)24-17(18,19)20/h5-11H,2-4H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1286 kcal/mol

Physical Properties
Molecular Weight: 338.329 g/mol	logS: -5.14511	SlogP: 4.99497	Reactive groups: 0

Topological Properties
Globularity: 0.0261024	Sterimol/B1: 2.46468	Sterimol/B2: 2.47534	Sterimol/B3: 4.35302
Sterimol/B4: 5.49912	Sterimol/L: 20.6762

Surface and Volume Properties
Accessible surface: 589.054	Positive charged surface: 325.289	Negative charged surface: 263.765	Volume: 299.75
Hydrophobic surface: 391.253	Hydrophilic surface: 197.801

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: no related molecules available.