MMsINC Database Search


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MMsINC code: MMs02201157

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC=C)c1ccccc1\C=N\NC(=O)COc1ccc(cc1)CC

InChI:

InChI=1/C20H22N2O3/c1-3-13-24-19-8-6-5-7-17(19)14-21-22-20(23)15-25-18-11-9-16(4-2)10-12-18/h3,5-12,14H,1,4,13,15H2,2H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.184 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.15072	SlogP: 3.34287	Reactive groups: 0

Topological Properties
Globularity: 0.0116412	Sterimol/B1: 2.07457	Sterimol/B2: 3.60843	Sterimol/B3: 4.8255
Sterimol/B4: 6.57058	Sterimol/L: 20.8184

Surface and Volume Properties
Accessible surface: 658.294	Positive charged surface: 422.737	Negative charged surface: 235.558	Volume: 343.875
Hydrophobic surface: 502.614	Hydrophilic surface: 155.68

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.