MMsINC Database Search


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MMsINC code: MMs03250221

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O

SMILES:

FC(F)(F)C(NC(=O)NC(C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H19F3N2O/c1-13(15-10-6-3-7-11-15)22-17(24)23-16(18(19,20)21)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H2,22,23,24)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8206 kcal/mol

Physical Properties
Molecular Weight: 336.357 g/mol	logS: -4.6118	SlogP: 4.73577	Reactive groups: 1

Topological Properties
Globularity: 0.119805	Sterimol/B1: 2.18805	Sterimol/B2: 4.30394	Sterimol/B3: 5.84401
Sterimol/B4: 6.48495	Sterimol/L: 15.2498

Surface and Volume Properties
Accessible surface: 580.048	Positive charged surface: 291.732	Negative charged surface: 288.316	Volume: 312.375
Hydrophobic surface: 436.9	Hydrophilic surface: 143.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.