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MMsINC code: MMs01288352

Type: Ionized
Formula: C₂₁H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C21H22FN3O/c1-25(2)13-5-12-23-21(26)18-14-20(15-8-10-16(22)11-9-15)24-19-7-4-3-6-17(18)19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7895 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -4.88498	SlogP: 2.3053	Reactive groups: 0

Topological Properties
Globularity: 0.0263957	Sterimol/B1: 2.93502	Sterimol/B2: 3.45022	Sterimol/B3: 4.4358
Sterimol/B4: 9.22099	Sterimol/L: 17.3453

Surface and Volume Properties
Accessible surface: 649.024	Positive charged surface: 431.857	Negative charged surface: 207.506	Volume: 353.875
Hydrophobic surface: 533.271	Hydrophilic surface: 115.753

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:

MMs01288351
ENAMINE-ZINC02890595