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MMsINC code: MMs00547348

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1CCN(CC1)Cc1n(c2c(cc(O)cc2)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-2-28-22(26)21-18-14-17(25)8-9-19(18)24(16-6-4-3-5-7-16)20(21)15-23-10-12-27-13-11-23/h3-9,14,25H,2,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.474 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.05549	SlogP: 3.6114	Reactive groups: 0

Topological Properties
Globularity: 0.161013	Sterimol/B1: 3.58517	Sterimol/B2: 4.4956	Sterimol/B3: 7.12516
Sterimol/B4: 7.28366	Sterimol/L: 15.0011

Surface and Volume Properties
Accessible surface: 622.144	Positive charged surface: 415.307	Negative charged surface: 201.988	Volume: 368.25
Hydrophobic surface: 500.432	Hydrophilic surface: 121.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00547349
CHEMBLOCK-ZINC04333235