MMsINC Database Search


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MMsINC code: MMs00508842

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(C=C(C(=O)NCCc3c4c([nH]c3C)cccc4)C1=O)cccc2OC

InChI:

InChI=1/C22H20N2O4/c1-13-15(16-7-3-4-8-18(16)24-13)10-11-23-21(25)17-12-14-6-5-9-19(27-2)20(14)28-22(17)26/h3-9,12,24H,10-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9762 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.4362	SlogP: 3.14619	Reactive groups: 0

Topological Properties
Globularity: 0.0604134	Sterimol/B1: 2.1943	Sterimol/B2: 3.56437	Sterimol/B3: 5.14758
Sterimol/B4: 7.97621	Sterimol/L: 19.5522

Surface and Volume Properties
Accessible surface: 658.062	Positive charged surface: 409.463	Negative charged surface: 243.604	Volume: 356
Hydrophobic surface: 526.193	Hydrophilic surface: 131.869

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.