MMsINC Database Search


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MMsINC code: MMs03436888

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

Oc1ccccc1C(=O)NC(=O)\C=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H16N2O3/c1-21-12-13(14-6-2-4-8-16(14)21)10-11-18(23)20-19(24)15-7-3-5-9-17(15)22/h2-12,22H,1H3,(H,20,23,24)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.326 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.014	SlogP: 3.2129	Reactive groups: 0

Topological Properties
Globularity: 0.0586334	Sterimol/B1: 2.08505	Sterimol/B2: 2.47376	Sterimol/B3: 4.98944
Sterimol/B4: 7.18236	Sterimol/L: 17.372

Surface and Volume Properties
Accessible surface: 570.473	Positive charged surface: 340.581	Negative charged surface: 225.89	Volume: 304.375
Hydrophobic surface: 470.731	Hydrophilic surface: 99.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.