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MMsINC code: MMs01802731

Type: Neutral
Formula: C₂₀H₁₈ClFN₃O+

SMILES:

Clc1ccccc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccc(F)cc1

InChI:

InChI=1/C20H17ClFN3O/c21-16-4-1-2-5-17(16)23-19(26)13-24-12-18(25-11-3-6-20(24)25)14-7-9-15(22)10-8-14/h1-2,4-5,7-10,12H,3,6,11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.714 kcal/mol

Physical Properties
Molecular Weight: 370.835 g/mol	logS: -5.39107	SlogP: 4.35277	Reactive groups: 0

Topological Properties
Globularity: 0.0907782	Sterimol/B1: 2.29061	Sterimol/B2: 3.62671	Sterimol/B3: 5.74367
Sterimol/B4: 7.59352	Sterimol/L: 17.5212

Surface and Volume Properties
Accessible surface: 613.78	Positive charged surface: 355.797	Negative charged surface: 257.983	Volume: 336.375
Hydrophobic surface: 553.44	Hydrophilic surface: 60.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.