MMsINC Database Search


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MMsINC code: MMs01050202

Type: Ionized
Formula: C₁₇H₂₁FN₃O₃+

SMILES:

Fc1ccccc1-c1noc(c1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H20FN3O3/c18-14-5-2-1-4-13(14)15-12-16(24-20-15)17(22)19-6-3-7-21-8-10-23-11-9-21/h1-2,4-5,12H,3,6-11H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6806 kcal/mol

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

Topological Properties
Globularity: 0.0420981	Sterimol/B1: 2.45068	Sterimol/B2: 4.08041	Sterimol/B3: 5.11657
Sterimol/B4: 5.17266	Sterimol/L: 20.3771

Surface and Volume Properties
Accessible surface: 607.7	Positive charged surface: 419.882	Negative charged surface: 187.818	Volume: 315.125
Hydrophobic surface: 490.001	Hydrophilic surface: 117.699

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:

MMs01050201
CHEMDIV-ZINC06872834