MMsINC Database Search


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MMsINC code: MMs01658468

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)COC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17FN2O3/c20-14-7-5-13(6-8-14)9-10-21-18(23)12-25-19(24)16-11-22-17-4-2-1-3-15(16)17/h1-8,11,22H,9-10,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9393 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.35343	SlogP: 2.82267	Reactive groups: 0

Topological Properties
Globularity: 0.0217155	Sterimol/B1: 2.43378	Sterimol/B2: 3.61932	Sterimol/B3: 3.61991
Sterimol/B4: 5.74171	Sterimol/L: 21.5363

Surface and Volume Properties
Accessible surface: 624.744	Positive charged surface: 349.237	Negative charged surface: 269.664	Volume: 321.25
Hydrophobic surface: 487.323	Hydrophilic surface: 137.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.