MMsINC Database Search


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MMsINC code: MMs03939022

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

Oc1ccc(cc1)\C=C\1/NC(=O)N(CC(=O)Nc2cc(ccc2)C)C/1=O

InChI:

InChI=1/C19H17N3O4/c1-12-3-2-4-14(9-12)20-17(24)11-22-18(25)16(21-19(22)26)10-13-5-7-15(23)8-6-13/h2-10,23H,11H2,1H3,(H,20,24)(H,21,26)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1923 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.48216	SlogP: 2.23202	Reactive groups: 0

Topological Properties
Globularity: 0.0665117	Sterimol/B1: 3.328	Sterimol/B2: 3.73379	Sterimol/B3: 4.90399
Sterimol/B4: 7.87936	Sterimol/L: 17.457

Surface and Volume Properties
Accessible surface: 611.52	Positive charged surface: 369.061	Negative charged surface: 242.459	Volume: 324.625
Hydrophobic surface: 420.16	Hydrophilic surface: 191.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.