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MMsINC code: MMs01817956

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O1CCOC12CCN(CC2)CC(O)c1c2cc(OC)ccc2n(C)c1C

InChI:

InChI=1/C20H28N2O4/c1-14-19(16-12-15(24-3)4-5-17(16)21(14)2)18(23)13-22-8-6-20(7-9-22)25-10-11-26-20/h4-5,12,18,23H,6-11,13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.923 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -2.64393	SlogP: 2.82232	Reactive groups: 0

Topological Properties
Globularity: 0.0470196	Sterimol/B1: 2.13714	Sterimol/B2: 3.43053	Sterimol/B3: 3.51898
Sterimol/B4: 10.3977	Sterimol/L: 16.3888

Surface and Volume Properties
Accessible surface: 626.825	Positive charged surface: 487.877	Negative charged surface: 134.228	Volume: 354.25
Hydrophobic surface: 565.069	Hydrophilic surface: 61.756

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

MMs01817957
IBS-ZINC02262481