MMsINC Database Search


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MMsINC code: MMs00916739

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(C(=O)Nc1cc2OCCOc2cc1)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c23-20(21-16-6-7-17-18(14-16)26-13-12-25-17)19(15-4-2-1-3-5-15)22-8-10-24-11-9-22/h1-7,14,19H,8-13H2,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.802 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.79384	SlogP: 2.5653	Reactive groups: 0

Topological Properties
Globularity: 0.0907031	Sterimol/B1: 2.43185	Sterimol/B2: 3.91863	Sterimol/B3: 4.05497
Sterimol/B4: 9.71155	Sterimol/L: 16.5718

Surface and Volume Properties
Accessible surface: 611.542	Positive charged surface: 445.388	Negative charged surface: 166.154	Volume: 336.125
Hydrophobic surface: 557.337	Hydrophilic surface: 54.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.