MMsINC Database Search


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MMsINC code: MMs01560248

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2cc(ccc2NCC)C(OCC)=O)ccc1

InChI:

InChI=1/C19H20F3N3O3/c1-3-23-15-9-8-12(17(26)28-4-2)10-16(15)25-18(27)24-14-7-5-6-13(11-14)19(20,21)22/h5-11,23H,3-4H2,1-2H3,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.885 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -5.14121	SlogP: 5.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0632188	Sterimol/B1: 2.21022	Sterimol/B2: 3.92045	Sterimol/B3: 4.1619
Sterimol/B4: 12.4096	Sterimol/L: 16.4094

Surface and Volume Properties
Accessible surface: 671.067	Positive charged surface: 389.467	Negative charged surface: 281.601	Volume: 346.5
Hydrophobic surface: 418.946	Hydrophilic surface: 252.121

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.