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MMsINC code: MMs00848953

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(C(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C20H28N2O3/c23-19(21-17-8-4-5-9-17)18(16-6-2-1-3-7-16)22-12-10-20(11-13-22)24-14-15-25-20/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.066 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.42728	SlogP: 2.7209	Reactive groups: 0

Topological Properties
Globularity: 0.0871404	Sterimol/B1: 2.49775	Sterimol/B2: 3.47786	Sterimol/B3: 3.95697
Sterimol/B4: 8.6456	Sterimol/L: 16.5733

Surface and Volume Properties
Accessible surface: 607.199	Positive charged surface: 461.996	Negative charged surface: 145.202	Volume: 346.25
Hydrophobic surface: 572.988	Hydrophilic surface: 34.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00848954
CHEMDIV-ZINC00270304