MMsINC Database Search


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MMsINC code: MMs02004553

Type: Neutral
Formula: C₂₂H₂₀FN₃O₄

SMILES:

Fc1cc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCOCC2)cccc3)ccc1

InChI:

InChI=1/C22H20FN3O4/c23-15-4-3-5-16(12-15)24-22(29)21(28)18-13-26(19-7-2-1-6-17(18)19)14-20(27)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.264 kcal/mol

Physical Properties
Molecular Weight: 409.417 g/mol	logS: -4.52317	SlogP: 2.727	Reactive groups: 0

Topological Properties
Globularity: 0.0636716	Sterimol/B1: 2.54288	Sterimol/B2: 3.56653	Sterimol/B3: 3.77661
Sterimol/B4: 10.5024	Sterimol/L: 16.5857

Surface and Volume Properties
Accessible surface: 668.062	Positive charged surface: 412.821	Negative charged surface: 250.024	Volume: 370.875
Hydrophobic surface: 552.781	Hydrophilic surface: 115.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.