MMsINC Database Search


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MMsINC code: MMs03024253

Type: Neutral
Formula: C₁₉H₁₆F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CC(NC(=O)C#Cc1ccccc1)C

InChI:

InChI=1/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14H,12H2,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4883 kcal/mol

Physical Properties
Molecular Weight: 331.337 g/mol	logS: -5.67238	SlogP: 4.11578	Reactive groups: 0

Topological Properties
Globularity: 0.0929687	Sterimol/B1: 2.12361	Sterimol/B2: 2.82196	Sterimol/B3: 4.27907
Sterimol/B4: 9.65712	Sterimol/L: 15.1863

Surface and Volume Properties
Accessible surface: 583.047	Positive charged surface: 269.627	Negative charged surface: 313.42	Volume: 309
Hydrophobic surface: 431.152	Hydrophilic surface: 151.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.