MMsINC Database Search


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MMsINC code: MMs02960798

Type: Neutral
Formula: C₂₀H₂₂FN₃O₃

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCC(OCC)OCC)ccc1

InChI:

InChI=1/C20H22FN3O3/c1-3-26-19(27-4-2)12-22-20(25)14-8-9-18-17(10-14)23-13-24(18)16-7-5-6-15(21)11-16/h5-11,13,19H,3-4,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9574 kcal/mol

Physical Properties
Molecular Weight: 371.412 g/mol	logS: -4.78399	SlogP: 3.2935	Reactive groups: 0

Topological Properties
Globularity: 0.100821	Sterimol/B1: 2.36177	Sterimol/B2: 3.17186	Sterimol/B3: 7.30288
Sterimol/B4: 7.73924	Sterimol/L: 16.7092

Surface and Volume Properties
Accessible surface: 669.344	Positive charged surface: 425.443	Negative charged surface: 243.902	Volume: 350.875
Hydrophobic surface: 546.677	Hydrophilic surface: 122.667

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.