MMsINC Database Search


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MMsINC code: MMs00796649

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C17H18F3N3O/c1-24-15-5-3-2-4-14(15)22-8-10-23(11-9-22)16-7-6-13(12-21-16)17(18,19)20/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.463 kcal/mol

Physical Properties
Molecular Weight: 337.345 g/mol	logS: -3.34293	SlogP: 3.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0683768	Sterimol/B1: 2.4629	Sterimol/B2: 2.9635	Sterimol/B3: 4.20739
Sterimol/B4: 7.36389	Sterimol/L: 17.0947

Surface and Volume Properties
Accessible surface: 566.366	Positive charged surface: 362.42	Negative charged surface: 203.947	Volume: 299.25
Hydrophobic surface: 424.127	Hydrophilic surface: 142.239

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

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Ions/Tautomers related molecules: no related molecules available.