MMsINC Database Search


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MMsINC code: MMs00752965

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1cc(OCC(=O)N2CCN(CC2)c2ncccc2)ccc1

InChI:

InChI=1/C18H18F3N3O2/c19-18(20,21)14-4-3-5-15(12-14)26-13-17(25)24-10-8-23(9-11-24)16-6-1-2-7-22-16/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.07 kcal/mol

Physical Properties
Molecular Weight: 365.355 g/mol	logS: -3.4821	SlogP: 3.1395	Reactive groups: 0

Topological Properties
Globularity: 0.0406435	Sterimol/B1: 2.80013	Sterimol/B2: 3.40559	Sterimol/B3: 4.04063
Sterimol/B4: 6.32188	Sterimol/L: 19.3001

Surface and Volume Properties
Accessible surface: 601.945	Positive charged surface: 350.406	Negative charged surface: 251.538	Volume: 319.625
Hydrophobic surface: 435.034	Hydrophilic surface: 166.911

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.