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MMsINC code: MMs01990652

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

OC(=O)CCC(=O)N1CCN(CC1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H28N2O3/c23-19(10-11-20(24)25)22-14-12-21(13-15-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,16H,1-5,10-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.534 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.23537	SlogP: 3.2477	Reactive groups: 0

Topological Properties
Globularity: 0.0530318	Sterimol/B1: 2.45426	Sterimol/B2: 3.65069	Sterimol/B3: 4.81998
Sterimol/B4: 5.08499	Sterimol/L: 20.3811

Surface and Volume Properties
Accessible surface: 620.25	Positive charged surface: 459.826	Negative charged surface: 160.424	Volume: 347.75
Hydrophobic surface: 478.928	Hydrophilic surface: 141.322

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

MMs01990653
IFLAB-ZINC02457540