MMsINC Database Search


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MMsINC code: MMs01268995

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)CN1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C18H19F3N2O3/c19-18(20,21)12-5-3-4-11(8-12)9-22-15(24)10-23-16(25)13-6-1-2-7-14(13)17(23)26/h3-5,8,13-14H,1-2,6-7,9-10H2,(H,22,24)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2058 kcal/mol

Physical Properties
Molecular Weight: 368.355 g/mol	logS: -4.28607	SlogP: 3.0747	Reactive groups: 0

Topological Properties
Globularity: 0.0388973	Sterimol/B1: 2.41032	Sterimol/B2: 2.61269	Sterimol/B3: 3.90758
Sterimol/B4: 5.93863	Sterimol/L: 18.0287

Surface and Volume Properties
Accessible surface: 594.87	Positive charged surface: 327.492	Negative charged surface: 267.378	Volume: 317
Hydrophobic surface: 380.432	Hydrophilic surface: 214.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.