MMsINC Database Search


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MMsINC code: MMs03533422

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O4/c1-14-6-8-16(9-7-14)24-12-15(10-21(24)26)22(27)28-13-20(25)18-11-23-19-5-3-2-4-17(18)19/h2-9,11,15,23H,10,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2793 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.53946	SlogP: 3.25532	Reactive groups: 0

Topological Properties
Globularity: 0.0138084	Sterimol/B1: 2.73708	Sterimol/B2: 3.20415	Sterimol/B3: 3.56716
Sterimol/B4: 4.83208	Sterimol/L: 22.5848

Surface and Volume Properties
Accessible surface: 663.724	Positive charged surface: 376.476	Negative charged surface: 281.396	Volume: 355.625
Hydrophobic surface: 515.57	Hydrophilic surface: 148.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.