MMsINC Database Search


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MMsINC code: MMs01816760

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1C)(NCc1ncccc1)C(OCC)=O

InChI:

InChI=1/C19H20F3N3O3/c1-3-28-17(27)18(19(20,21)22,24-12-14-9-6-7-11-23-14)25-16(26)15-10-5-4-8-13(15)2/h4-11,24H,3,12H2,1-2H3,(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.194 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -4.30888	SlogP: 3.41762	Reactive groups: 1

Topological Properties
Globularity: 0.0944245	Sterimol/B1: 2.2667	Sterimol/B2: 2.776	Sterimol/B3: 5.38937
Sterimol/B4: 10.6222	Sterimol/L: 15.7592

Surface and Volume Properties
Accessible surface: 639.481	Positive charged surface: 358.937	Negative charged surface: 280.545	Volume: 348.125
Hydrophobic surface: 485.695	Hydrophilic surface: 153.786

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.