MMsINC Database Search


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MMsINC code: MMs02118997

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O

SMILES:

FC(F)(F)C(=O)\C=C(/Nc1ccc(cc1C)C)\C=C\N(C)C

InChI:

InChI=1/C16H19F3N2O/c1-11-5-6-14(12(2)9-11)20-13(7-8-21(3)4)10-15(22)16(17,18)19/h5-10,20H,1-4H3/b8-7+,13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.441 kcal/mol

Physical Properties
Molecular Weight: 312.335 g/mol	logS: -3.9719	SlogP: 4.22584	Reactive groups: 1

Topological Properties
Globularity: 0.225897	Sterimol/B1: 2.55721	Sterimol/B2: 5.02603	Sterimol/B3: 6.13325
Sterimol/B4: 6.20945	Sterimol/L: 13.9648

Surface and Volume Properties
Accessible surface: 552.919	Positive charged surface: 329.567	Negative charged surface: 223.351	Volume: 286.75
Hydrophobic surface: 412.415	Hydrophilic surface: 140.504

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.