MMsINC Database Search


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MMsINC code: MMs03279983

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(CC)c1ccc(cc1O)\C=N\NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3/c1-2-25-19-11-10-14(12-18(19)23)13-21-22-20(24)17-9-5-7-15-6-3-4-8-16(15)17/h3-13,23H,2H2,1H3,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.724 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.43167	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.00372716	Sterimol/B1: 2.3968	Sterimol/B2: 2.40072	Sterimol/B3: 3.66444
Sterimol/B4: 6.39932	Sterimol/L: 19.7625

Surface and Volume Properties
Accessible surface: 624.081	Positive charged surface: 374.787	Negative charged surface: 236.83	Volume: 321.375
Hydrophobic surface: 477.686	Hydrophilic surface: 146.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.