MMsINC Database Search


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MMsINC code: MMs00171439

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F

InChI:

InChI=1/C18H16ClF3N2O2/c19-14-4-2-1-3-13(14)17(25)23-15-11-12(18(20,21)22)5-6-16(15)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.844 kcal/mol

Physical Properties
Molecular Weight: 384.785 g/mol	logS: -5.3646	SlogP: 4.7592	Reactive groups: 0

Topological Properties
Globularity: 0.0936611	Sterimol/B1: 2.91072	Sterimol/B2: 3.93876	Sterimol/B3: 4.36581
Sterimol/B4: 8.12058	Sterimol/L: 13.4709

Surface and Volume Properties
Accessible surface: 581.921	Positive charged surface: 296.331	Negative charged surface: 285.59	Volume: 321
Hydrophobic surface: 436.034	Hydrophilic surface: 145.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.