MMsINC Database Search


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MMsINC code: MMs00663474

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CCOCC1)C(=O)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c25-21(16-5-2-1-3-6-16)17-8-9-19(24-10-13-27-14-11-24)18(15-17)23-22(26)20-7-4-12-28-20/h1-9,12,15H,10-11,13-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.493 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.39814	SlogP: 3.5995	Reactive groups: 0

Topological Properties
Globularity: 0.0810816	Sterimol/B1: 3.01433	Sterimol/B2: 4.24304	Sterimol/B3: 5.54948
Sterimol/B4: 8.11547	Sterimol/L: 15.7814

Surface and Volume Properties
Accessible surface: 632.654	Positive charged surface: 391.132	Negative charged surface: 241.522	Volume: 352.25
Hydrophobic surface: 540.26	Hydrophilic surface: 92.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.