MMsINC Database Search


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MMsINC code: MMs00565899

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1[nH]c2c(n1)cccc2NCc1cc(OCC)c(OC)cc1

InChI:

InChI=1/C18H18F3N3O2/c1-3-26-15-9-11(7-8-14(15)25-2)10-22-12-5-4-6-13-16(12)24-17(23-13)18(19,20)21/h4-9,22H,3,10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7181 kcal/mol

Physical Properties
Molecular Weight: 365.355 g/mol	logS: -4.68528	SlogP: 5.179	Reactive groups: 0

Topological Properties
Globularity: 0.198084	Sterimol/B1: 2.48702	Sterimol/B2: 4.87588	Sterimol/B3: 5.84857
Sterimol/B4: 8.30152	Sterimol/L: 15.715

Surface and Volume Properties
Accessible surface: 627.801	Positive charged surface: 370.625	Negative charged surface: 257.176	Volume: 319.375
Hydrophobic surface: 425.791	Hydrophilic surface: 202.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.