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MMsINC code: MMs01853869

Type: Neutral
Formula: C₂₀H₁₈ClFN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1F

InChI:

InChI=1/C20H17ClFN3O/c21-15-9-7-14(8-10-15)18-12-24(20-6-3-11-25(18)20)13-19(26)23-17-5-2-1-4-16(17)22/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)=117.25 kcal/mol

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

Topological Properties
Globularity: 0.0891814	Sterimol/B1: 2.29279	Sterimol/B2: 3.61488	Sterimol/B3: 5.74062
Sterimol/B4: 7.60336	Sterimol/L: 18.3949

Surface and Volume Properties
Accessible surface: 617.1	Positive charged surface: 357.466	Negative charged surface: 259.634	Volume: 337.875
Hydrophobic surface: 551.311	Hydrophilic surface: 65.789

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.