MMsINC Database Search


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MMsINC code: MMs01255401

Type: Neutral
Formula: C₁₉H₁₇ClF₄N₂O₂

SMILES:

Clc1cccc(F)c1CC(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F

InChI:

InChI=1/C19H17ClF4N2O2/c20-14-2-1-3-15(21)13(14)11-18(27)25-16-10-12(19(22,23)24)4-5-17(16)26-6-8-28-9-7-26/h1-5,10H,6-9,11H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.15 kcal/mol

Physical Properties
Molecular Weight: 416.802 g/mol	logS: -5.72105	SlogP: 4.82717	Reactive groups: 0

Topological Properties
Globularity: 0.10123	Sterimol/B1: 3.59138	Sterimol/B2: 4.17707	Sterimol/B3: 4.30773
Sterimol/B4: 7.48636	Sterimol/L: 15.36

Surface and Volume Properties
Accessible surface: 625.679	Positive charged surface: 321.807	Negative charged surface: 303.871	Volume: 341
Hydrophobic surface: 477.185	Hydrophilic surface: 148.494

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.