MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00108249

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1C(=N\C(=C\Nc2cc(ccc2)C(=O)C)\C1=O)c1ccccc1

InChI:

InChI=1/C18H14N2O3/c1-12(21)14-8-5-9-15(10-14)19-11-16-18(22)23-17(20-16)13-6-3-2-4-7-13/h2-11,19H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9044 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.95893	SlogP: 3.1461	Reactive groups: 0

Topological Properties
Globularity: 0.00165765	Sterimol/B1: 2.37478	Sterimol/B2: 2.37533	Sterimol/B3: 3.98815
Sterimol/B4: 4.98028	Sterimol/L: 19.6756

Surface and Volume Properties
Accessible surface: 558.629	Positive charged surface: 292.69	Negative charged surface: 265.939	Volume: 289.625
Hydrophobic surface: 432.071	Hydrophilic surface: 126.558

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.