MMsINC Database Search


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MMsINC code: MMs01706971

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(c1ccc(cc1)C(=O)CC)c1nc(Oc2ccc(cc2)C(=O)CC)ncc1

InChI:

InChI=1/C22H20N2O4/c1-3-19(25)15-5-9-17(10-6-15)27-21-13-14-23-22(24-21)28-18-11-7-16(8-12-18)20(26)4-2/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.681 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.79424	SlogP: 5.2466	Reactive groups: 0

Topological Properties
Globularity: 0.0432426	Sterimol/B1: 2.27327	Sterimol/B2: 3.61047	Sterimol/B3: 3.8664
Sterimol/B4: 9.31739	Sterimol/L: 20.6199

Surface and Volume Properties
Accessible surface: 687.126	Positive charged surface: 435.928	Negative charged surface: 251.198	Volume: 359.25
Hydrophobic surface: 558.971	Hydrophilic surface: 128.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.