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MMsINC code: MMs02067146

Type: Neutral
Formula: C₁₇H₂₄FN₃O₄

SMILES:

Fc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(O)=O)cc1

InChI:

InChI=1/C17H24FN3O4/c18-13-2-4-14(5-3-13)20-16(22)12-15(17(23)24)19-6-1-7-21-8-10-25-11-9-21/h2-5,15,19H,1,6-12H2,(H,20,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0477 kcal/mol

Physical Properties
Molecular Weight: 353.394 g/mol	logS: -1.91779	SlogP: 0.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0749443	Sterimol/B1: 2.76403	Sterimol/B2: 4.66639	Sterimol/B3: 4.89111
Sterimol/B4: 8.45229	Sterimol/L: 16.4463

Surface and Volume Properties
Accessible surface: 633.726	Positive charged surface: 456.361	Negative charged surface: 177.365	Volume: 328.875
Hydrophobic surface: 492.269	Hydrophilic surface: 141.457

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02067147
IFLAB-ZINC04939566