MMsINC Database Search


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MMsINC code: MMs00779104

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NCc2ccc(OCC)cc2)cc1C(O)=O

InChI:

InChI=1/C20H24N2O4/c1-2-26-17-6-3-15(4-7-17)14-21-16-5-8-19(18(13-16)20(23)24)22-9-11-25-12-10-22/h3-8,13,21H,2,9-12,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.686 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.51512	SlogP: 3.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0442983	Sterimol/B1: 3.49129	Sterimol/B2: 3.96962	Sterimol/B3: 4.42234
Sterimol/B4: 5.41181	Sterimol/L: 20.3308

Surface and Volume Properties
Accessible surface: 649.062	Positive charged surface: 471.869	Negative charged surface: 177.193	Volume: 347.625
Hydrophobic surface: 494.639	Hydrophilic surface: 154.423

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: no related molecules available.