MMsINC Database Search


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MMsINC code: MMs02102394

Type: Neutral
Formula: C₂₀H₁₈F₃N

SMILES:

FC(F)(F)c1c2c3n(CCCc3ccc2)c1CCc1ccccc1

InChI:

InChI=1/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2994 kcal/mol

Physical Properties
Molecular Weight: 329.365 g/mol	logS: -5.0283	SlogP: 5.96931	Reactive groups: 0

Topological Properties
Globularity: 0.034114	Sterimol/B1: 2.90982	Sterimol/B2: 2.96497	Sterimol/B3: 4.75409
Sterimol/B4: 5.91443	Sterimol/L: 15.8592

Surface and Volume Properties
Accessible surface: 539.662	Positive charged surface: 281.925	Negative charged surface: 252.383	Volume: 305.25
Hydrophobic surface: 456.336	Hydrophilic surface: 83.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.