MMsINC Database Search


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MMsINC code: MMs03441725

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)\C=C/c1ccccc1)cc2

InChI:

InChI=1/C18H14N2O3/c1-20-17(22)14-9-8-13(11-15(14)18(20)23)19-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,21)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7992 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.41054	SlogP: 2.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0563372	Sterimol/B1: 2.98275	Sterimol/B2: 4.05719	Sterimol/B3: 4.21626
Sterimol/B4: 5.621	Sterimol/L: 16.0743

Surface and Volume Properties
Accessible surface: 545.704	Positive charged surface: 329.96	Negative charged surface: 215.744	Volume: 284.125
Hydrophobic surface: 430.888	Hydrophilic surface: 114.816

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

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Ions/Tautomers related molecules: no related molecules available.