MMsINC Database Search


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MMsINC code: MMs00878072

Type: Ionized
Formula: C₁₇H₂₁FN₃O₃+

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H20FN3O3/c18-14-4-2-13(3-5-14)16-12-15(20-24-16)17(22)19-6-1-7-21-8-10-23-11-9-21/h2-5,12H,1,6-11H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2177 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -3.38719	SlogP: 0.5157	Reactive groups: 0

Topological Properties
Globularity: 0.03729	Sterimol/B1: 2.37897	Sterimol/B2: 4.01077	Sterimol/B3: 4.75795
Sterimol/B4: 5.25094	Sterimol/L: 20.5873

Surface and Volume Properties
Accessible surface: 609.957	Positive charged surface: 415.309	Negative charged surface: 194.647	Volume: 317.375
Hydrophobic surface: 492.635	Hydrophilic surface: 117.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00878071
CHEMDIV-ZINC02465470