MMsINC Database Search


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MMsINC code: MMs01421058

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)CC(NC(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C18H17F3N2O2/c1-12(24)22-16(13-5-3-2-4-6-13)11-17(25)23-15-9-7-14(8-10-15)18(19,20)21/h2-10,16H,11H2,1H3,(H,22,24)(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8542 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -4.47327	SlogP: 4.3184	Reactive groups: 0

Topological Properties
Globularity: 0.0787385	Sterimol/B1: 2.35039	Sterimol/B2: 2.96776	Sterimol/B3: 4.41811
Sterimol/B4: 7.35259	Sterimol/L: 17.5222

Surface and Volume Properties
Accessible surface: 589.639	Positive charged surface: 296.065	Negative charged surface: 293.575	Volume: 309.5
Hydrophobic surface: 414.711	Hydrophilic surface: 174.928

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