MMsINC Database Search


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MMsINC code: MMs02017118

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O1c2c(-c3nc(NC(=O)c4ccccc4OCC)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C22H18N2O4/c1-3-27-16-10-6-5-9-15(16)21(25)24-18-12-13(2)19-20(23-18)14-8-4-7-11-17(14)28-22(19)26/h4-12H,3H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.487 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.53498	SlogP: 4.24062	Reactive groups: 0

Topological Properties
Globularity: 0.00978415	Sterimol/B1: 2.49329	Sterimol/B2: 2.52843	Sterimol/B3: 2.80531
Sterimol/B4: 9.49139	Sterimol/L: 15.6593

Surface and Volume Properties
Accessible surface: 631.673	Positive charged surface: 372.937	Negative charged surface: 253.16	Volume: 348.75
Hydrophobic surface: 508.123	Hydrophilic surface: 123.55

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.