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MMsINC code: MMs03041455

Type: Ionized
Formula: C₂₃H₂₅FN₃O+

SMILES:

Fc1cc2c([nH]c(-c3c4c(nccc4)c(OCC)cc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C23H24FN3O/c1-2-28-21-11-9-18(16-7-5-13-26-23(16)21)22-17(6-3-4-12-25)19-14-15(24)8-10-20(19)27-22/h5,7-11,13-14,27H,2-4,6,12,25H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8296 kcal/mol

Physical Properties
Molecular Weight: 378.471 g/mol	logS: -5.43661	SlogP: 4.48547	Reactive groups: 0

Topological Properties
Globularity: 0.201553	Sterimol/B1: 2.83888	Sterimol/B2: 4.69478	Sterimol/B3: 6.92246
Sterimol/B4: 8.40488	Sterimol/L: 17.2996

Surface and Volume Properties
Accessible surface: 679.882	Positive charged surface: 487.882	Negative charged surface: 185.893	Volume: 379.125
Hydrophobic surface: 531.088	Hydrophilic surface: 148.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03041454
PUBCHEM-ZINC03686095