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MMsINC code: MMs00793314

Type: Ionized
Formula: C₁₈H₁₇ClF₃N₂O+

SMILES:

Clc1ccc(cc1NC(=O)C[NH+]1CCc2c(C1)cccc2)C(F)(F)F

InChI:

InChI=1/C18H16ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9H,7-8,10-11H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.615 kcal/mol

Physical Properties
Molecular Weight: 369.794 g/mol	logS: -5.20308	SlogP: 3.51637	Reactive groups: 0

Topological Properties
Globularity: 0.0708072	Sterimol/B1: 3.14254	Sterimol/B2: 3.58407	Sterimol/B3: 4.13697
Sterimol/B4: 6.62888	Sterimol/L: 16.7511

Surface and Volume Properties
Accessible surface: 594.932	Positive charged surface: 289.153	Negative charged surface: 305.778	Volume: 321.75
Hydrophobic surface: 443.583	Hydrophilic surface: 151.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00793313
CHEMBRIDGE-ZINC04821129