MMsINC Database Search


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MMsINC code: MMs01491187

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(c1cc(ccc1)C(=O)Nc1cc(NC(=O)C)ccc1OC)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-15(25)23-17-11-12-21(27-2)20(14-17)24-22(26)16-7-6-10-19(13-16)28-18-8-4-3-5-9-18/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.679 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.39741	SlogP: 4.6982	Reactive groups: 0

Topological Properties
Globularity: 0.0865308	Sterimol/B1: 2.09673	Sterimol/B2: 3.33965	Sterimol/B3: 4.87598
Sterimol/B4: 10.3919	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 672.033	Positive charged surface: 416.812	Negative charged surface: 255.221	Volume: 358.25
Hydrophobic surface: 579.873	Hydrophilic surface: 92.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.