MMsINC Database Search


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MMsINC code: MMs00552664

Type: Neutral
Formula: C₂₄H₁₄N₂O₃

SMILES:

O=C1c2c(cccc2NC(=O)\C(=C/c2ccccc2)\C#N)C(=O)c2c1cccc2

InChI:

InChI=1/C24H14N2O3/c25-14-16(13-15-7-2-1-3-8-15)24(29)26-20-12-6-11-19-21(20)23(28)18-10-5-4-9-17(18)22(19)27/h1-13H,(H,26,29)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.228 kcal/mol

Physical Properties
Molecular Weight: 378.387 g/mol	logS: -6.74777	SlogP: 4.00768	Reactive groups: 0

Topological Properties
Globularity: 0.059415	Sterimol/B1: 2.60728	Sterimol/B2: 4.01568	Sterimol/B3: 4.89831
Sterimol/B4: 7.49376	Sterimol/L: 17.766

Surface and Volume Properties
Accessible surface: 615.429	Positive charged surface: 325.365	Negative charged surface: 290.064	Volume: 350.125
Hydrophobic surface: 477.144	Hydrophilic surface: 138.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.