MMsINC Database Search


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MMsINC code: MMs00330380

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NCc2cc(OCC)ccc2)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.533 kcal/mol

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

Topological Properties
Globularity: 0.0667217	Sterimol/B1: 2.43846	Sterimol/B2: 2.84656	Sterimol/B3: 6.04645
Sterimol/B4: 6.22826	Sterimol/L: 19.6613

Surface and Volume Properties
Accessible surface: 643.058	Positive charged surface: 469.532	Negative charged surface: 173.525	Volume: 347.875
Hydrophobic surface: 490.173	Hydrophilic surface: 152.885

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.