MMsINC Database Search


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MMsINC code: MMs00797438

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccc(NC(=O)CCCc2onc(n2)-c2ccccc2OCC)cc1

InChI:

InChI=1/C20H20FN3O3/c1-2-26-17-7-4-3-6-16(17)20-23-19(27-24-20)9-5-8-18(25)22-15-12-10-14(21)11-13-15/h3-4,6-7,10-13H,2,5,8-9H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6326 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -5.97145	SlogP: 4.23577	Reactive groups: 0

Topological Properties
Globularity: 0.0696971	Sterimol/B1: 2.02009	Sterimol/B2: 4.39902	Sterimol/B3: 4.54338
Sterimol/B4: 8.72418	Sterimol/L: 19.4011

Surface and Volume Properties
Accessible surface: 672.656	Positive charged surface: 417.672	Negative charged surface: 254.983	Volume: 344.125
Hydrophobic surface: 565.215	Hydrophilic surface: 107.441

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.