MMsINC Database Search


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MMsINC code: MMs02067652

Type: Neutral
Formula: C₂₀H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)C2=CC=CN(Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C20H15F3N2O2/c21-20(22,23)15-8-10-16(11-9-15)24-18(26)17-7-4-12-25(19(17)27)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6293 kcal/mol

Physical Properties
Molecular Weight: 372.346 g/mol	logS: -5.41482	SlogP: 4.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0394732	Sterimol/B1: 2.14036	Sterimol/B2: 2.73901	Sterimol/B3: 4.825
Sterimol/B4: 8.06971	Sterimol/L: 17.6253

Surface and Volume Properties
Accessible surface: 595.639	Positive charged surface: 279.787	Negative charged surface: 315.852	Volume: 323.75
Hydrophobic surface: 431.566	Hydrophilic surface: 164.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.