MMsINC Database Search


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MMsINC code: MMs02947165

Type: Neutral
Formula: C₂₆H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1cc(OC(C)C)ccc1

InChI:

InChI=1/C26H21F3N2O2/c1-16(2)33-18-9-7-8-17(14-18)24-15-20(19-10-3-5-12-22(19)30-24)25(32)31-23-13-6-4-11-21(23)26(27,28)29/h3-16H,1-2H3,(H,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.737 kcal/mol

Physical Properties
Molecular Weight: 450.46 g/mol	logS: -8.09994	SlogP: 7.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0211279	Sterimol/B1: 2.68804	Sterimol/B2: 4.16625	Sterimol/B3: 5.79034
Sterimol/B4: 8.13628	Sterimol/L: 19.737

Surface and Volume Properties
Accessible surface: 722.086	Positive charged surface: 354.587	Negative charged surface: 355.856	Volume: 407.25
Hydrophobic surface: 548.275	Hydrophilic surface: 173.811

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.