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MMsINC code: MMs00550591

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1c2c(cccc2)C(=O)C(Nc2cc(ccc2)C(O)=O)=C1N1CCCCC1

InChI:

InChI=1/C22H20N2O4/c25-20-16-9-2-3-10-17(16)21(26)19(24-11-4-1-5-12-24)18(20)23-15-8-6-7-14(13-15)22(27)28/h2-3,6-10,13,23H,1,4-5,11-12H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.838 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.9927	SlogP: 3.5734	Reactive groups: 1

Topological Properties
Globularity: 0.10661	Sterimol/B1: 2.53796	Sterimol/B2: 3.3524	Sterimol/B3: 3.95116
Sterimol/B4: 10.9731	Sterimol/L: 16.0277

Surface and Volume Properties
Accessible surface: 603.412	Positive charged surface: 380.099	Negative charged surface: 223.312	Volume: 354.25
Hydrophobic surface: 438.494	Hydrophilic surface: 164.918

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00550592
CHEMBLOCK-ZINC04406267