MMsINC Database Search


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MMsINC code: MMs02617898

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CCCCC1c1cccnc1

InChI:

InChI=1/C18H17F3N2O/c19-18(20,21)15-7-3-5-13(11-15)17(24)23-10-2-1-8-16(23)14-6-4-9-22-12-14/h3-7,9,11-12,16H,1-2,8,10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.007 kcal/mol

Physical Properties
Molecular Weight: 334.341 g/mol	logS: -3.74548	SlogP: 4.8748	Reactive groups: 0

Topological Properties
Globularity: 0.133946	Sterimol/B1: 2.58391	Sterimol/B2: 4.23114	Sterimol/B3: 4.79092
Sterimol/B4: 7.28124	Sterimol/L: 12.813

Surface and Volume Properties
Accessible surface: 533.42	Positive charged surface: 299.884	Negative charged surface: 233.536	Volume: 293.75
Hydrophobic surface: 405.582	Hydrophilic surface: 127.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.