MMsINC Database Search


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MMsINC code: MMs00108487

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

Oc1ccccc1C1NC(=O)NC(=C1C(=O)C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-11(21)15-16(12-7-3-2-4-8-12)19-18(23)20-17(15)13-9-5-6-10-14(13)22/h2-10,17,22H,1H3,(H2,19,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5772 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.84669	SlogP: 2.8419	Reactive groups: 1

Topological Properties
Globularity: 0.191458	Sterimol/B1: 2.53832	Sterimol/B2: 3.66031	Sterimol/B3: 4.24639
Sterimol/B4: 7.90002	Sterimol/L: 13.7915

Surface and Volume Properties
Accessible surface: 510.013	Positive charged surface: 289.487	Negative charged surface: 220.526	Volume: 289.875
Hydrophobic surface: 363.177	Hydrophilic surface: 146.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.