MMsINC Database Search


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MMsINC code: MMs00830687

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂

SMILES:

Fc1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(c3)C)C)cc1

InChI:

InChI=1/C20H19FN2O2/c1-4-25-20(24)17-11-22-18-13(3)9-12(2)10-16(18)19(17)23-15-7-5-14(21)6-8-15/h5-11H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.514 kcal/mol

Physical Properties
Molecular Weight: 338.382 g/mol	logS: -5.23205	SlogP: 4.91104	Reactive groups: 0

Topological Properties
Globularity: 0.109916	Sterimol/B1: 3.37613	Sterimol/B2: 3.54909	Sterimol/B3: 4.52929
Sterimol/B4: 9.27855	Sterimol/L: 15.4492

Surface and Volume Properties
Accessible surface: 603.625	Positive charged surface: 391.258	Negative charged surface: 209.4	Volume: 323.625
Hydrophobic surface: 532.141	Hydrophilic surface: 71.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.