MMsINC Database Search


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MMsINC code: MMs03797449

Type: Neutral
Formula: C₁₉H₁₈FN

SMILES:

Fc1ccccc1/C(=C\c1ccc(cc1)C(C)(C)C)/C#N

InChI:

InChI=1/C19H18FN/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-12H,1-3H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.872 kcal/mol

Physical Properties
Molecular Weight: 279.358 g/mol	logS: -6.33368	SlogP: 5.18738	Reactive groups: 0

Topological Properties
Globularity: 0.150068	Sterimol/B1: 3.53788	Sterimol/B2: 3.58447	Sterimol/B3: 4.13365
Sterimol/B4: 6.443	Sterimol/L: 13.9632

Surface and Volume Properties
Accessible surface: 514.679	Positive charged surface: 294.315	Negative charged surface: 220.364	Volume: 290.25
Hydrophobic surface: 391.547	Hydrophilic surface: 123.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.