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MMsINC code: MMs02164747

Type: Ionized
Formula: C₂₂H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)C(=O)C1CC[NH+](CC1)Cc1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C22H22FN3O/c23-20-8-6-17(7-9-20)22(27)18-10-12-26(13-11-18)15-19-14-24-25-21(19)16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8816 kcal/mol

Physical Properties
Molecular Weight: 364.444 g/mol	logS: -4.76625	SlogP: 3.16	Reactive groups: 0

Topological Properties
Globularity: 0.111418	Sterimol/B1: 2.55741	Sterimol/B2: 3.76157	Sterimol/B3: 4.49824
Sterimol/B4: 8.91948	Sterimol/L: 16.3237

Surface and Volume Properties
Accessible surface: 619.524	Positive charged surface: 384.014	Negative charged surface: 235.51	Volume: 360.125
Hydrophobic surface: 498.611	Hydrophilic surface: 120.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02164746
MAYBRIDGE-ZINC04302758