MMsINC Database Search


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MMsINC code: MMs02614610

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCOC)c1)-c1ccccc1

InChI:

InChI=1/C20H18F3N3O/c1-27-11-10-24-18-13-17(15-8-5-9-16(12-15)20(21,22)23)25-19(26-18)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4262 kcal/mol

Physical Properties
Molecular Weight: 373.378 g/mol	logS: -6.67549	SlogP: 5.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0184782	Sterimol/B1: 2.42062	Sterimol/B2: 3.53118	Sterimol/B3: 5.93453
Sterimol/B4: 8.80215	Sterimol/L: 16.5387

Surface and Volume Properties
Accessible surface: 643.046	Positive charged surface: 349.882	Negative charged surface: 281.529	Volume: 338.875
Hydrophobic surface: 473.521	Hydrophilic surface: 169.525

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

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Ions/Tautomers related molecules: no related molecules available.