MMsINC Database Search


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MMsINC code: MMs01666215

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(c1nc2c(cc1C=O)cccc2C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H16N2O3/c1-12-4-3-5-14-10-15(11-22)19(21-18(12)14)24-17-8-6-16(7-9-17)20-13(2)23/h3-11H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0299 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.44342	SlogP: 4.10642	Reactive groups: 1

Topological Properties
Globularity: 0.0524236	Sterimol/B1: 2.76886	Sterimol/B2: 3.62184	Sterimol/B3: 3.63083
Sterimol/B4: 8.43043	Sterimol/L: 16.3241

Surface and Volume Properties
Accessible surface: 566.523	Positive charged surface: 339.472	Negative charged surface: 221.741	Volume: 306.375
Hydrophobic surface: 440.175	Hydrophilic surface: 126.348

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.