MMsINC Database Search


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MMsINC code: MMs00051545

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H18F3N3O2/c1-26-14-5-2-4-13(12-14)17(25)24-10-8-23(9-11-24)16-15(18(19,20)21)6-3-7-22-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.283 kcal/mol

Physical Properties
Molecular Weight: 365.355 g/mol	logS: -3.45566	SlogP: 3.3829	Reactive groups: 0

Topological Properties
Globularity: 0.112401	Sterimol/B1: 2.49245	Sterimol/B2: 3.82599	Sterimol/B3: 5.03195
Sterimol/B4: 7.50874	Sterimol/L: 15.8515

Surface and Volume Properties
Accessible surface: 577.573	Positive charged surface: 368.727	Negative charged surface: 208.846	Volume: 317.375
Hydrophobic surface: 436.856	Hydrophilic surface: 140.717

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.