MMsINC Database Search


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MMsINC code: MMs02119607

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

FCCCOc1ccc(cc1)/C(=C/Nc1cc(OC)ccc1)/C#N

InChI:

InChI=1/C19H19FN2O2/c1-23-19-5-2-4-17(12-19)22-14-16(13-21)15-6-8-18(9-7-15)24-11-3-10-20/h2,4-9,12,14,22H,3,10-11H2,1H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2714 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -4.23499	SlogP: 4.41018	Reactive groups: 1

Topological Properties
Globularity: 0.0237731	Sterimol/B1: 3.03069	Sterimol/B2: 3.35987	Sterimol/B3: 3.5892
Sterimol/B4: 7.09749	Sterimol/L: 21.2009

Surface and Volume Properties
Accessible surface: 632.273	Positive charged surface: 387.521	Negative charged surface: 244.752	Volume: 318.625
Hydrophobic surface: 499.848	Hydrophilic surface: 132.425

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.