MMsINC Database Search


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MMsINC code: MMs01933795

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1nn(c-2c1CCc1occc1-2)-c1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C21H18F3N3O3/c22-21(23,24)19-16-5-6-17-15(7-10-30-17)18(16)27(25-19)14-3-1-13(2-4-14)20(28)26-8-11-29-12-9-26/h1-4,7,10H,5-6,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.41 kcal/mol

Physical Properties
Molecular Weight: 417.387 g/mol	logS: -5.44553	SlogP: 4.03354	Reactive groups: 0

Topological Properties
Globularity: 0.0375611	Sterimol/B1: 2.75996	Sterimol/B2: 3.77425	Sterimol/B3: 4.88851
Sterimol/B4: 7.19107	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 623.777	Positive charged surface: 349.484	Negative charged surface: 274.292	Volume: 354
Hydrophobic surface: 449.616	Hydrophilic surface: 174.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.