MMsINC Database Search


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MMsINC code: MMs01493258

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H20N2O4/c25-21(24-10-12-27-13-11-24)15-28-22(26)18-14-20(16-6-2-1-3-7-16)23-19-9-5-4-8-17(18)19/h1-9,14H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.899 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.10839	SlogP: 2.9174	Reactive groups: 0

Topological Properties
Globularity: 0.0150537	Sterimol/B1: 2.50079	Sterimol/B2: 3.09128	Sterimol/B3: 3.15953
Sterimol/B4: 11.4433	Sterimol/L: 17.0437

Surface and Volume Properties
Accessible surface: 648.963	Positive charged surface: 405.991	Negative charged surface: 231.901	Volume: 357.75
Hydrophobic surface: 551.917	Hydrophilic surface: 97.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.