MMsINC Database Search


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MMsINC code: MMs00610639

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O=C1N(c2ccccc2C(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H14N2O3/c24-19(22-14-8-2-1-3-9-14)17-12-6-7-13-18(17)23-20(25)15-10-4-5-11-16(15)21(23)26/h1-13H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.583 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -5.72858	SlogP: 3.7395	Reactive groups: 0

Topological Properties
Globularity: 0.104358	Sterimol/B1: 2.45033	Sterimol/B2: 3.93771	Sterimol/B3: 4.10068
Sterimol/B4: 10.0672	Sterimol/L: 13.7719

Surface and Volume Properties
Accessible surface: 579.423	Positive charged surface: 294.305	Negative charged surface: 285.118	Volume: 319
Hydrophobic surface: 490.911	Hydrophilic surface: 88.512

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.