MMsINC Database Search


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MMsINC code: MMs03457930

Type: Neutral
Formula: C₂₀H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)-c1nc(ncc1)-c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C20H17FN2O3/c1-2-25-19(24)13-26-17-9-5-15(6-10-17)20-22-12-11-18(23-20)14-3-7-16(21)8-4-14/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8205 kcal/mol

Physical Properties
Molecular Weight: 352.365 g/mol	logS: -6.44932	SlogP: 3.8916	Reactive groups: 1

Topological Properties
Globularity: 0.00398384	Sterimol/B1: 2.37508	Sterimol/B2: 2.37729	Sterimol/B3: 3.67491
Sterimol/B4: 7.43265	Sterimol/L: 20.6566

Surface and Volume Properties
Accessible surface: 634.662	Positive charged surface: 364.65	Negative charged surface: 258.94	Volume: 328.75
Hydrophobic surface: 535.782	Hydrophilic surface: 98.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.