MMsINC Database Search


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MMsINC code: MMs01197051

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OC)\NCCCCC

InChI:

InChI=1/C15H19F3N2O2/c1-3-4-5-9-19-14(22-2)20-13(21)11-7-6-8-12(10-11)15(16,17)18/h6-8,10H,3-5,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1911 kcal/mol

Physical Properties
Molecular Weight: 316.323 g/mol	logS: -4.70588	SlogP: 3.9393	Reactive groups: 0

Topological Properties
Globularity: 0.0620457	Sterimol/B1: 3.43169	Sterimol/B2: 3.64804	Sterimol/B3: 4.34679
Sterimol/B4: 8.467	Sterimol/L: 16.0329

Surface and Volume Properties
Accessible surface: 586.265	Positive charged surface: 355.665	Negative charged surface: 230.601	Volume: 287.375
Hydrophobic surface: 403.263	Hydrophilic surface: 183.002

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.