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MMsINC code: MMs00877458

Type: Ionized
Formula: C₂₀H₁₈FN₂O₃-

SMILES:

Fc1ccccc1N(C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)CCC

InChI:

InChI=1/C20H19FN2O3/c1-2-11-23(17-10-6-4-8-15(17)21)18(24)12-14-13-7-3-5-9-16(13)22-19(14)20(25)26/h3-10,22H,2,11-12H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0808 kcal/mol

Physical Properties
Molecular Weight: 353.373 g/mol	logS: -4.80698	SlogP: 2.65617	Reactive groups: 0

Topological Properties
Globularity: 0.157854	Sterimol/B1: 2.15085	Sterimol/B2: 3.46149	Sterimol/B3: 5.68841
Sterimol/B4: 8.60405	Sterimol/L: 15.2421

Surface and Volume Properties
Accessible surface: 586.169	Positive charged surface: 320.421	Negative charged surface: 261.895	Volume: 330.625
Hydrophobic surface: 452.559	Hydrophilic surface: 133.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00877457
CHEMDIV-ZINC02461803