MMsINC Database Search


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MMsINC code: MMs00163077

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H22N2O4/c23-20(21-17-5-6-18-19(13-17)26-12-11-25-18)16-3-1-15(2-4-16)14-22-7-9-24-10-8-22/h1-6,13H,7-12,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.272 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.7674	SlogP: 2.8087	Reactive groups: 0

Topological Properties
Globularity: 0.0550236	Sterimol/B1: 2.13136	Sterimol/B2: 3.97738	Sterimol/B3: 4.89122
Sterimol/B4: 6.56892	Sterimol/L: 20.1364

Surface and Volume Properties
Accessible surface: 621.752	Positive charged surface: 463.234	Negative charged surface: 158.517	Volume: 337.25
Hydrophobic surface: 544.866	Hydrophilic surface: 76.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00163078
ASINEX-ZINC00784461