MMsINC Database Search


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MMsINC code: MMs00511325

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O=C1N(Cc2cc(ccc2)C(=O)c2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H14N2O3/c24-19(18-10-3-4-11-22-18)15-7-5-6-14(12-15)13-23-20(25)16-8-1-2-9-17(16)21(23)26/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9686 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -4.67022	SlogP: 3.3752	Reactive groups: 0

Topological Properties
Globularity: 0.0834228	Sterimol/B1: 2.40487	Sterimol/B2: 2.88574	Sterimol/B3: 5.19139
Sterimol/B4: 6.82989	Sterimol/L: 17.2768

Surface and Volume Properties
Accessible surface: 581.271	Positive charged surface: 321.954	Negative charged surface: 259.318	Volume: 321.125
Hydrophobic surface: 461.076	Hydrophilic surface: 120.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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.