MMsINC Database Search


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MMsINC code: MMs01743030

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C20H16N2O4/c23-17-7-5-13-3-1-2-4-15(13)16(17)12-21-22-20(24)14-6-8-18-19(11-14)26-10-9-25-18/h1-8,11-12,23H,9-10H2,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.156 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.30368	SlogP: 3.0805	Reactive groups: 0

Topological Properties
Globularity: 0.00443801	Sterimol/B1: 2.8602	Sterimol/B2: 2.95789	Sterimol/B3: 3.17341
Sterimol/B4: 6.87645	Sterimol/L: 19.4813

Surface and Volume Properties
Accessible surface: 598.279	Positive charged surface: 365.936	Negative charged surface: 221.271	Volume: 319.5
Hydrophobic surface: 477.847	Hydrophilic surface: 120.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.