MMsINC Database Search


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MMsINC code: MMs00722566

Type: Neutral
Formula: C₂₀H₁₈ClF₃N₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H18ClF3N2O2/c21-17-4-2-1-3-16(17)19(28)26-11-9-13(10-12-26)18(27)25-15-7-5-14(6-8-15)20(22,23)24/h1-8,13H,9-12H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1904 kcal/mol

Physical Properties
Molecular Weight: 410.823 g/mol	logS: -5.52115	SlogP: 5.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0584028	Sterimol/B1: 2.83008	Sterimol/B2: 2.92283	Sterimol/B3: 5.89851
Sterimol/B4: 6.02104	Sterimol/L: 18.6541

Surface and Volume Properties
Accessible surface: 627.013	Positive charged surface: 300.056	Negative charged surface: 326.957	Volume: 345.5
Hydrophobic surface: 465.229	Hydrophilic surface: 161.784

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.