MMsINC Database Search


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MMsINC code: MMs01819974

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₄

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1)(NCc1ccccc1OC)C(OCC)=O

InChI:

InChI=1/C20H21F3N2O4/c1-3-29-18(27)19(20(21,22)23,25-17(26)14-9-5-4-6-10-14)24-13-15-11-7-8-12-16(15)28-2/h4-12,24H,3,13H2,1-2H3,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.296 kcal/mol

Physical Properties
Molecular Weight: 410.392 g/mol	logS: -4.99056	SlogP: 3.7228	Reactive groups: 1

Topological Properties
Globularity: 0.12097	Sterimol/B1: 2.44158	Sterimol/B2: 2.53996	Sterimol/B3: 5.65652
Sterimol/B4: 9.72434	Sterimol/L: 15.8266

Surface and Volume Properties
Accessible surface: 643.307	Positive charged surface: 374.208	Negative charged surface: 269.099	Volume: 359.625
Hydrophobic surface: 504.182	Hydrophilic surface: 139.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.