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MMsINC code: MMs00915664

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.96 kcal/mol

Physical Properties
Molecular Weight: 395.434 g/mol	logS: -3.95829	SlogP: 3.26607	Reactive groups: 0

Topological Properties
Globularity: 0.0422688	Sterimol/B1: 3.33551	Sterimol/B2: 3.55032	Sterimol/B3: 3.75163
Sterimol/B4: 7.79691	Sterimol/L: 18.5387

Surface and Volume Properties
Accessible surface: 644.801	Positive charged surface: 421.461	Negative charged surface: 219.716	Volume: 367.625
Hydrophobic surface: 535.27	Hydrophilic surface: 109.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00915665
CHEMDIV-ZINC03660283