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MMsINC code: MMs02164777

Type: Ionized
Formula: C₂₂H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)C(=O)C1CC[NH+](CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C22H22FN3O/c23-19-8-6-16(7-9-19)21(27)17-10-12-26(13-11-17)15-20-14-24-22(25-20)18-4-2-1-3-5-18/h1-9,14,17H,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)=55.5454 kcal/mol

Physical Properties
Molecular Weight: 364.444 g/mol	logS: -5.37783	SlogP: 3.16	Reactive groups: 0

Topological Properties
Globularity: 0.0574771	Sterimol/B1: 2.52486	Sterimol/B2: 3.34728	Sterimol/B3: 4.0454
Sterimol/B4: 8.7848	Sterimol/L: 18.5054

Surface and Volume Properties
Accessible surface: 636.413	Positive charged surface: 392.003	Negative charged surface: 244.409	Volume: 359.375
Hydrophobic surface: 549.206	Hydrophilic surface: 87.207

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:

MMs02164776
MAYBRIDGE-ZINC04302826