MMsINC Database Search


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MMsINC code: MMs00081494

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O1C=C(C(=O)c2cc(CC)c(O)cc12)c1nc2c(n1C)cccc2

InChI:

InChI=1/C19H16N2O3/c1-3-11-8-12-17(9-16(11)22)24-10-13(18(12)23)19-20-14-6-4-5-7-15(14)21(19)2/h4-10,22H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5974 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.71855	SlogP: 3.81667	Reactive groups: 1

Topological Properties
Globularity: 0.0287485	Sterimol/B1: 2.63064	Sterimol/B2: 2.83514	Sterimol/B3: 3.37688
Sterimol/B4: 6.05834	Sterimol/L: 17.2935

Surface and Volume Properties
Accessible surface: 544.463	Positive charged surface: 321.585	Negative charged surface: 222.878	Volume: 300.75
Hydrophobic surface: 429.213	Hydrophilic surface: 115.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.