MMsINC Database Search


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MMsINC code: MMs01749647

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1F

InChI:

InChI=1/C18H16ClFN2O2/c19-14-5-3-4-13(12-14)17(23)21-8-10-22(11-9-21)18(24)15-6-1-2-7-16(15)20/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.434 kcal/mol

Physical Properties
Molecular Weight: 346.789 g/mol	logS: -4.43761	SlogP: 3.0773	Reactive groups: 0

Topological Properties
Globularity: 0.100023	Sterimol/B1: 2.42436	Sterimol/B2: 3.48805	Sterimol/B3: 5.0281
Sterimol/B4: 7.07695	Sterimol/L: 14.3951

Surface and Volume Properties
Accessible surface: 557.317	Positive charged surface: 288.095	Negative charged surface: 269.222	Volume: 306.625
Hydrophobic surface: 494.213	Hydrophilic surface: 63.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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.