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MMsINC code: MMs01899849

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C(\C=C\C=C\c1ccccc1)/C

InChI:

InChI=1/C21H20N2O3/c1-16(7-5-6-10-17-8-3-2-4-9-17)22-23-21(24)18-11-12-19-20(15-18)26-14-13-25-19/h2-12,15H,13-14H2,1H3,(H,23,24)/b7-5+,10-6+,22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.701 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.73245	SlogP: 3.8331	Reactive groups: 0

Topological Properties
Globularity: 0.00525045	Sterimol/B1: 2.28368	Sterimol/B2: 2.86861	Sterimol/B3: 2.92917
Sterimol/B4: 10.163	Sterimol/L: 20.216

Surface and Volume Properties
Accessible surface: 652.307	Positive charged surface: 377.58	Negative charged surface: 274.728	Volume: 343.625
Hydrophobic surface: 564.703	Hydrophilic surface: 87.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.