MMsINC Database Search


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MMsINC code: MMs00455916

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C20H19FN2O3/c1-26-20(25)18(10-14-12-22-17-9-5-3-7-15(14)17)23-19(24)11-13-6-2-4-8-16(13)21/h2-9,12,18,22H,10-11H2,1H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6082 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.4149	SlogP: 2.74994	Reactive groups: 0

Topological Properties
Globularity: 0.162069	Sterimol/B1: 2.03385	Sterimol/B2: 3.67341	Sterimol/B3: 5.29458
Sterimol/B4: 10.6176	Sterimol/L: 14.5557

Surface and Volume Properties
Accessible surface: 622.823	Positive charged surface: 385.519	Negative charged surface: 233.338	Volume: 333.875
Hydrophobic surface: 528.704	Hydrophilic surface: 94.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.