MMsINC Database Search


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MMsINC code: MMs00797687

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccccc1NC(=O)CCCc1onc(n1)-c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.231 kcal/mol

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

Topological Properties
Globularity: 0.0692674	Sterimol/B1: 2.02188	Sterimol/B2: 4.34685	Sterimol/B3: 4.49684
Sterimol/B4: 8.71145	Sterimol/L: 19.4122

Surface and Volume Properties
Accessible surface: 671.761	Positive charged surface: 420.376	Negative charged surface: 251.385	Volume: 345
Hydrophobic surface: 566.599	Hydrophilic surface: 105.162

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.