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MMsINC code: MMs00915665

Type: Ionized
Formula: C₂₂H₂₁FN₃O₃-

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C22H22FN3O3/c1-24-18-8-4-2-6-15(18)16(21(24)22(28)29)14-20(27)26-12-10-25(11-13-26)19-9-5-3-7-17(19)23/h2-9H,10-14H2,1H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8625 kcal/mol

Physical Properties
Molecular Weight: 394.426 g/mol	logS: -4.21874	SlogP: 1.93137	Reactive groups: 0

Topological Properties
Globularity: 0.075128	Sterimol/B1: 2.48109	Sterimol/B2: 3.29089	Sterimol/B3: 4.33699
Sterimol/B4: 7.53689	Sterimol/L: 18.9178

Surface and Volume Properties
Accessible surface: 624.929	Positive charged surface: 395.877	Negative charged surface: 224.405	Volume: 367.75
Hydrophobic surface: 531.913	Hydrophilic surface: 93.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00915664
CHEMDIV-ZINC03660283