MMsINC Database Search


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MMsINC code: MMs02808076

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

OCC1CCCN(C1)C(=O)c1ccc(cc1)C(=O)N1CC(CCC1)CO

InChI:

InChI=1/C20H28N2O4/c23-13-15-3-1-9-21(11-15)19(25)17-5-7-18(8-6-17)20(26)22-10-2-4-16(12-22)14-24/h5-8,15-16,23-24H,1-4,9-14H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5971 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -2.3175	SlogP: 1.3756	Reactive groups: 0

Topological Properties
Globularity: 0.0361013	Sterimol/B1: 2.22526	Sterimol/B2: 3.58118	Sterimol/B3: 4.13144
Sterimol/B4: 5.1501	Sterimol/L: 19.9633

Surface and Volume Properties
Accessible surface: 636.678	Positive charged surface: 475.188	Negative charged surface: 161.49	Volume: 353.875
Hydrophobic surface: 473.37	Hydrophilic surface: 163.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.