MMsINC Database Search


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MMsINC code: MMs00165844

Type: Neutral
Formula: C₁₈H₁₇ClF₃N₃O

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H17ClF3N3O/c19-15-6-1-2-7-16(15)23-17(26)25-10-8-24(9-11-25)14-5-3-4-13(12-14)18(20,21)22/h1-7,12H,8-11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.307 kcal/mol

Physical Properties
Molecular Weight: 383.801 g/mol	logS: -4.98363	SlogP: 5.0244	Reactive groups: 0

Topological Properties
Globularity: 0.0433572	Sterimol/B1: 2.33548	Sterimol/B2: 3.12072	Sterimol/B3: 4.72782
Sterimol/B4: 6.06383	Sterimol/L: 18.2385

Surface and Volume Properties
Accessible surface: 594.222	Positive charged surface: 288.847	Negative charged surface: 305.375	Volume: 323.875
Hydrophobic surface: 449.999	Hydrophilic surface: 144.223

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

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Ions/Tautomers related molecules: no related molecules available.