MMsINC Database Search


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MMsINC code: MMs01082745

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-26-20-13-12-19(21(14-20)27-2)15-23-24-22(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.797 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -6.06529	SlogP: 4.1347	Reactive groups: 0

Topological Properties
Globularity: 0.00199203	Sterimol/B1: 2.3755	Sterimol/B2: 2.37728	Sterimol/B3: 3.14784
Sterimol/B4: 6.31677	Sterimol/L: 22.9048

Surface and Volume Properties
Accessible surface: 657.284	Positive charged surface: 411.515	Negative charged surface: 234.698	Volume: 357.25
Hydrophobic surface: 578.782	Hydrophilic surface: 78.502

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.