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MMsINC code: MMs01990462

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O3/c1-14-6-7-18(12-15(14)2)21-8-10-22(11-9-21)19(23)16-4-3-5-17(13-16)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.326 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.21285	SlogP: 2.96404	Reactive groups: 0

Topological Properties
Globularity: 0.0697989	Sterimol/B1: 2.77989	Sterimol/B2: 3.45378	Sterimol/B3: 4.93605
Sterimol/B4: 6.53494	Sterimol/L: 16.7344

Surface and Volume Properties
Accessible surface: 593.459	Positive charged surface: 375.988	Negative charged surface: 217.471	Volume: 329.5
Hydrophobic surface: 455.228	Hydrophilic surface: 138.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01990463
IFLAB-ZINC02457348