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MMsINC code: MMs01202303

Type: Neutral
Formula: C₂₂H₂₄FN₄O₃+

SMILES:

Fc1ccc(N2C(=O)c3c(N(CC(=O)N4CC[NH+](CC4)CC)C2=O)cccc3)cc1

InChI:

InChI=1/C22H23FN4O3/c1-2-24-11-13-25(14-12-24)20(28)15-26-19-6-4-3-5-18(19)21(29)27(22(26)30)17-9-7-16(23)8-10-17/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.422 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -4.26089	SlogP: 1.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0492201	Sterimol/B1: 2.54408	Sterimol/B2: 4.74403	Sterimol/B3: 5.02545
Sterimol/B4: 8.14317	Sterimol/L: 18.9545

Surface and Volume Properties
Accessible surface: 674.909	Positive charged surface: 437.116	Negative charged surface: 237.793	Volume: 387.125
Hydrophobic surface: 548.516	Hydrophilic surface: 126.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01202304
COMGENEX-ZINC06766819