MMsINC Database Search


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MMsINC code: MMs02119423

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

FCCCOc1ccc(cc1)/C(=C/Nc1ccc(OC)cc1)/C#N

InChI:

InChI=1/C19H19FN2O2/c1-23-18-9-5-17(6-10-18)22-14-16(13-21)15-3-7-19(8-4-15)24-12-2-11-20/h3-10,14,22H,2,11-12H2,1H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4884 kcal/mol

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

Topological Properties
Globularity: 0.0287378	Sterimol/B1: 2.05515	Sterimol/B2: 3.32776	Sterimol/B3: 3.51763
Sterimol/B4: 9.61517	Sterimol/L: 19.2403

Surface and Volume Properties
Accessible surface: 624.657	Positive charged surface: 382.303	Negative charged surface: 242.355	Volume: 321
Hydrophobic surface: 493.798	Hydrophilic surface: 130.859

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.