MMsINC Database Search


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MMsINC code: MMs02017120

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O1c2c(-c3nc(NC(=O)c4cccc(OC)c4OC)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C22H18N2O5/c1-12-11-17(24-21(25)14-8-6-10-16(27-2)20(14)28-3)23-19-13-7-4-5-9-15(13)29-22(26)18(12)19/h4-11H,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.183 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -6.25815	SlogP: 3.85912	Reactive groups: 0

Topological Properties
Globularity: 0.0145774	Sterimol/B1: 2.32266	Sterimol/B2: 2.80471	Sterimol/B3: 3.0644
Sterimol/B4: 9.87885	Sterimol/L: 17.0756

Surface and Volume Properties
Accessible surface: 623.647	Positive charged surface: 405.672	Negative charged surface: 213.305	Volume: 357.25
Hydrophobic surface: 518.522	Hydrophilic surface: 105.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.